2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid

C15H10N6O4 — CID 82563964

IUPAC2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1nc(Nc3ccc([N+](=O)[O-])cc3)[nH]n12
InChIInChI=1S/C15H10N6O4/c22-13(23)8-1-6-12-11(7-8)17-15-18-14(19-20(12)15)16-9-2-4-10(5-3-9)21(24)25/h1-7H,(H,22,23)(H2,16,17,18,19)
InChIKeySFTKMJZIXAHVBT-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid

2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid (PubChem CID 82563964) has the molecular formula C15H10N6O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
PubChem CID82563964
Molecular FormulaC15H10N6O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1nc(Nc3ccc([N+](=O)[O-])cc3)[nH]n12
InChIInChI=1S/C15H10N6O4/c22-13(23)8-1-6-12-11(7-8)17-15-18-14(19-20(12)15)16-9-2-4-10(5-3-9)21(24)25/h1-7H,(H,22,23)(H2,16,17,18,19)
InChIKeySFTKMJZIXAHVBT-UHFFFAOYSA-N
XLogP2.56
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563704
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
N-(3,4-dichlorophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82564280
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
4-(4-nitroanilino)benzamide
CID 11265357
4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 57335864
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The IUPAC name of 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid (CID 82563964) is 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The canonical SMILES for 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)nc1nc(Nc3ccc([N+](=O)[O-])cc3)[nH]n12.
What is the InChIKey of 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The InChIKey is SFTKMJZIXAHVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O4/c22-13(23)8-1-6-12-11(7-8)17-15-18-14(19-20(12)15)16-9-2-4-10(5-3-9)21(24)25/h1-7H,(H,22,23)(H2,16,17,18,19).
What are the key properties of 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid has a molecular weight of 338.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid is sourced from PubChem (CID 82563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).