4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C15H12N6O3 — CID 30865592

IUPAC4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O3/c22-14(19-15-16-9-17-20-15)10-6-7-12(13(8-10)21(23)24)18-11-4-2-1-3-5-11/h1-9,18H,(H2,16,17,19,20,22)
InChIKeyONKJFNFCGMFJBK-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.71
Rot. Bonds5

About 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 30865592) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID30865592
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O3/c22-14(19-15-16-9-17-20-15)10-6-7-12(13(8-10)21(23)24)18-11-4-2-1-3-5-11/h1-9,18H,(H2,16,17,19,20,22)
InChIKeyONKJFNFCGMFJBK-UHFFFAOYSA-N
XLogP2.71
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
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4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-3-nitrobenzoic acid
CID 3824366
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
CID 24674135
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 30865592) is 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is ONKJFNFCGMFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c22-14(19-15-16-9-17-20-15)10-6-7-12(13(8-10)21(23)24)18-11-4-2-1-3-5-11/h1-9,18H,(H2,16,17,19,20,22).
What are the key properties of 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 324.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 30865592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).