N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide

C16H13N5O3 — CID 51192107

IUPACN-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H13N5O3/c1-11-2-5-14(21(23)24)8-15(11)19-16(22)12-3-6-13(7-4-12)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeyQWKYHSIXZBRQPC-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.74
Rot. Bonds4

About N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide

N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51192107) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51192107
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H13N5O3/c1-11-2-5-14(21(23)24)8-15(11)19-16(22)12-3-6-13(7-4-12)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeyQWKYHSIXZBRQPC-UHFFFAOYSA-N
XLogP2.74
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
N-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 99162356
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
N-(2-propan-2-ylphenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51192150
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
1-methyl-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-4-carboxamide
CID 103610887
3-bromo-4-chloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 103841659

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 51192107) is N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QWKYHSIXZBRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-11-2-5-14(21(23)24)8-15(11)19-16(22)12-3-6-13(7-4-12)20-10-17-9-18-20/h2-10H,1H3,(H,19,22).
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide?
N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 323.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51192107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).