2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

C19H18N6O4 — CID 43064695

IUPAC2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-12-16(4-3-5-17(12)25(28)29)19(27)23-15-8-6-14(7-9-15)22-18(26)13(2)24-11-20-10-21-24/h3-11,13H,1-2H3,(H,22,26)(H,23,27)
InChIKeyVWBRQWMCROOEPK-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.95
Rot. Bonds6

About 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (PubChem CID 43064695) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
PubChem CID43064695
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-12-16(4-3-5-17(12)25(28)29)19(27)23-15-8-6-14(7-9-15)22-18(26)13(2)24-11-20-10-21-24/h3-11,13H,1-2H3,(H,22,26)(H,23,27)
InChIKeyVWBRQWMCROOEPK-UHFFFAOYSA-N
XLogP2.95
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 133409355
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (CID 43064695) is 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is Cc1c(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The InChIKey is VWBRQWMCROOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-12-16(4-3-5-17(12)25(28)29)19(27)23-15-8-6-14(7-9-15)22-18(26)13(2)24-11-20-10-21-24/h3-11,13H,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide has a molecular weight of 394.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 43064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).