N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide

C16H12ClN5O3 — CID 17427318

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c1-10-3-2-4-12(15(10)22(24)25)16(23)20-13-7-11(17)5-6-14(13)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyRQNZGXCBQUBPCQ-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.39
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide (PubChem CID 17427318) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
PubChem CID17427318
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c1-10-3-2-4-12(15(10)22(24)25)16(23)20-13-7-11(17)5-6-14(13)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyRQNZGXCBQUBPCQ-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-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylfuran-3-carboxamide
CID 78808953
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(difluoromethoxy)benzamide
CID 18084497
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 8794626
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527286
N-(2-fluoro-4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 64793485
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 25494519
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
CID 33078369
3,6-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]pyridine-2-carboxamide
CID 31402196

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide (CID 17427318) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1[N+](=O)[O-].
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide?
The InChIKey is RQNZGXCBQUBPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-3-2-4-12(15(10)22(24)25)16(23)20-13-7-11(17)5-6-14(13)21-9-18-8-19-21/h2-9H,1H3,(H,20,23).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide 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-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 17427318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).