ISDA: 5QJQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K1S

IUPAC Name: N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2ncnn2c1

InChI: InChI=1S/C5H4N4/c1-2-6-5-7-4-8-9(5)3-1/h1-4H

InChI Key: SRNKZYRMFBGSGE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H15 N5

Molecular weight: 205.260

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	2.0.6	~{N},~{N}-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cc(n2ncnc12)N(CC)CC)C
InChI	InChI	1.03	InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
InChIKey	InChI	1.03	GSNOZLZNQMLSKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1cc(C)nc2ncnn12
SMILES	CACTVS	3.385	CCN(CC)c1cc(C)nc2ncnn12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CC)c1cc(nc2n1ncn2)C
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC)c1cc(nc2n1ncn2)C

Chemical Database Mapping