N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C16H12ClN5O3 — CID 26719851

IUPACN-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H12ClN5O3/c1-10-2-4-12(7-13(10)17)20-16(23)11-3-5-14(15(6-11)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyVSUJSTAPHJTMAS-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.39
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 26719851) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID26719851
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H12ClN5O3/c1-10-2-4-12(7-13(10)17)20-16(23)11-3-5-14(15(6-11)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyVSUJSTAPHJTMAS-UHFFFAOYSA-N
XLogP3.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.39
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

N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55983686
N-(4-methyl-3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 60525884
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31871909
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 26719851) is N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is VSUJSTAPHJTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-2-4-12(7-13(10)17)20-16(23)11-3-5-14(15(6-11)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 357.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 26719851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).