4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C13H15ClN4O — CID 63330313

IUPAC4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnnc1CCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H15ClN4O/c1-18-9-16-17-12(18)6-7-15-13(19)11-4-2-10(8-14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,19)
InChIKeyRABWCZDSHNTQMD-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.53
Rot. Bonds5

About 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 63330313) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID63330313
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnnc1CCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H15ClN4O/c1-18-9-16-17-12(18)6-7-15-13(19)11-4-2-10(8-14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,19)
InChIKeyRABWCZDSHNTQMD-UHFFFAOYSA-N
XLogP1.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
4-hydroxy-3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103956948
5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331300
6-hydrazinyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330662
4-bromo-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103872993
5,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330415
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-indazole-6-carboxamide
CID 63330822
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
CID 107029727
5-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 63330474
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 63330313) is 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1cnnc1CCNC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is RABWCZDSHNTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-18-9-16-17-12(18)6-7-15-13(19)11-4-2-10(8-14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,19).
What are the key properties of 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 278.74 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 63330313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).