ISDA: 6H11

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FHT

IUPAC Name: [[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1nn[nH]n1)c1ccccc1

InChI: InChI=1S/C9H9N5O/c15-9(7-4-2-1-3-5-7)10-6-8-11-13-14-12-8/h1-5H,6H2,(H,10,15)(H,11,12,13,14)

InChI Key: OJHJZJXPAVTMHY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H11 Br N7 O2

Molecular weight: 341.144

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H10BrN7O2/c11-6-3-1-5(2-4-6)9(19)13-7(10(20)14-12)8-15-17-18-16-8/h1-4,7H,12H2,(H,13,19)(H,14,20)(H,15,16,17,18)/p+1/t7-/m1/s1
InChIKey	InChI	1.03	UZGSPOKOIKICEW-SSDOTTSWSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)[C@H](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2
SMILES	CACTVS	3.385	[NH3+]NC(=O)[CH](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+])Br
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NC(c2n[nH]nn2)C(=O)N[NH3+])Br

Chemical Database Mapping

Database	Reference ID
PubChem	145864183