ISDA: 9QFN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6L

IUPAC Name: (5~{S},7~{S})-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2)cc1

InChI: InChI=1S/C17H16N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-10,12,15-16H,11H2,(H,18,19,20)/t15-,16-/m0/s1

InChI Key: NGHCNFXRJGVWPP-HOTGVXAUSA-N

Physiochemical Descriptor:

Formula: C21 H24 N4 O4

Molecular weight: 396.440

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{S},7~{S})-5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H24N4O4/c1-26-15-7-5-13(6-8-15)16-11-17(25-21(24-16)22-12-23-25)14-9-18(27-2)20(29-4)19(10-14)28-3/h5-10,12,16-17H,11H2,1-4H3,(H,22,23,24)/t16-,17-/m0/s1
InChIKey	InChI	1.06	VXTFGJLFBGYAAG-IRXDYDNUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@@H]2C[C@H](n3ncnc3N2)c4cc(OC)c(OC)c(OC)c4
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH]2C[CH](n3ncnc3N2)c4cc(OC)c(OC)c(OC)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)[C@@H]2C[C@H](n3c(ncn3)N2)c4cc(c(c(c4)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2CC(n3c(ncn3)N2)c4cc(c(c(c4)OC)OC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	1239168
ZINC	ZINC000001025109