ISDA: 1DM8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TZC

IUPAC Name: 1,2,4-TRIAZOLE-CARBOXAMIDINE

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc[nH]n1

InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

InChI Key: NSPMIYGKQJPBQR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C3 H6 N5

Molecular weight: 112.113

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	amino(1H-1,2,4-triazol-1-yl)methaniminium
OpenEye OEToolkits	1.5.0	[amino-(1,2,4-triazol-1-yl)methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cnn(C(=[NH2+])\N)c1
SMILES_CANONICAL	CACTVS	3.341	NC(=[NH2+])n1cncn1
SMILES	CACTVS	3.341	NC(=[NH2+])n1cncn1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ncn(n1)C(=[NH2+])N
SMILES	OpenEye OEToolkits	1.5.0	c1ncn(n1)C(=[NH2+])N
InChI	InChI	1.03	InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
InChIKey	InChI	1.03	CDIOIIJXUJXYPB-UHFFFAOYSA-O

Chemical Database Mapping