5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one

C9H8N6O — CID 110491506

IUPAC5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n(-c3ncn[nH]3)c2c1
InChIInChI=1S/C9H8N6O/c10-5-1-2-6-7(3-5)15(9(16)13-6)8-11-4-12-14-8/h1-4H,10H2,(H,13,16)(H,11,12,14)
InChIKeyRPSNITXEVPSSIC-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.02
Rot. Bonds1

About 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one

5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one (PubChem CID 110491506) has the molecular formula C9H8N6O and a molecular weight of 216.20 g/mol. Its IUPAC name is 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
PubChem CID110491506
Molecular FormulaC9H8N6O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n(-c3ncn[nH]3)c2c1
InChIInChI=1S/C9H8N6O/c10-5-1-2-6-7(3-5)15(9(16)13-6)8-11-4-12-14-8/h1-4H,10H2,(H,13,16)(H,11,12,14)
InChIKeyRPSNITXEVPSSIC-UHFFFAOYSA-N
XLogP0.02
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-pyridin-4-yl-1H-benzimidazol-2-one
CID 110491548
5-amino-3-(3-methylphenyl)-1H-benzimidazol-2-one
CID 110491624
6-amino-3-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-one
CID 110491432
3-(5-amino-2-methoxyphenyl)-1H-benzimidazol-2-one
CID 82513986
6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
3-(5-amino-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 82514009
5-amino-3-(2,5-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724108
3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one
CID 89274868
5-hydroxy-3-(4-hydroxyphenyl)-1H-benzimidazol-2-one
CID 117208442
5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724096
5-amino-3-(cyclopentanecarbonyl)-1H-benzimidazol-2-one
CID 110723904
4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid
CID 18941520

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one (CID 110491506) is 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one is Nc1ccc2[nH]c(=O)n(-c3ncn[nH]3)c2c1.
What is the InChIKey of 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The InChIKey is RPSNITXEVPSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O/c10-5-1-2-6-7(3-5)15(9(16)13-6)8-11-4-12-14-8/h1-4H,10H2,(H,13,16)(H,11,12,14).
What are the key properties of 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one has a molecular weight of 216.20 g/mol, XLogP of 0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).