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

C11H10ClN5O3 — CID 115931067

IUPAC2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1cnnc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O3/c1-16-6-14-15-9(16)5-13-11(18)7-3-2-4-8(10(7)12)17(19)20/h2-4,6H,5H2,1H3,(H,13,18)
InChIKeyNKSQEKYBKJUDQU-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.31
Rot. Bonds4

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

2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 115931067) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID115931067
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1cnnc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O3/c1-16-6-14-15-9(16)5-13-11(18)7-3-2-4-8(10(7)12)17(19)20/h2-4,6H,5H2,1H3,(H,13,18)
InChIKeyNKSQEKYBKJUDQU-UHFFFAOYSA-N
XLogP1.31
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.31
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

2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 66484515
2-(ethylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 62181122
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-fluoro-6-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 104916778
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
CID 115931064
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (CID 115931067) is 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is Cn1cnnc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is NKSQEKYBKJUDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c1-16-6-14-15-9(16)5-13-11(18)7-3-2-4-8(10(7)12)17(19)20/h2-4,6H,5H2,1H3,(H,13,18).
What are the key properties of 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 295.69 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115931067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).