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

C17H14ClN5O3 — CID 5186361

IUPAC4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)nn1CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O3/c1-11-20-16(12-4-8-15(9-5-12)23(25)26)21-22(11)10-19-17(24)13-2-6-14(18)7-3-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyDBEVUBIAAAJZOS-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.20
Rot. Bonds5

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

4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide (PubChem CID 5186361) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
PubChem CID5186361
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)nn1CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O3/c1-11-20-16(12-4-8-15(9-5-12)23(25)26)21-22(11)10-19-17(24)13-2-6-14(18)7-3-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyDBEVUBIAAAJZOS-UHFFFAOYSA-N
XLogP3.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.20
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-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
CID 121121235
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide (CID 5186361) is 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide is Cc1nc(-c2ccc([N+](=O)[O-])cc2)nn1CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide?
The InChIKey is DBEVUBIAAAJZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-11-20-16(12-4-8-15(9-5-12)23(25)26)21-22(11)10-19-17(24)13-2-6-14(18)7-3-13/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide?
4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide has a molecular weight of 371.78 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 5186361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).