4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide

C11H11ClN4O2 — CID 83102350

IUPAC4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(CCl)cc2)n1
InChIInChI=1S/C11H11ClN4O2/c1-18-11-14-10(15-16-11)13-9(17)8-4-2-7(6-12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyAOCJXZDUMMPESF-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.80
Rot. Bonds4

About 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide

4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 83102350) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
PubChem CID83102350
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(CCl)cc2)n1
InChIInChI=1S/C11H11ClN4O2/c1-18-11-14-10(15-16-11)13-9(17)8-4-2-7(6-12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyAOCJXZDUMMPESF-UHFFFAOYSA-N
XLogP1.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83101910
4-(acetamidomethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83090297
4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
CID 83086635
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 83090269
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-pyrazol-1-ylbenzamide
CID 83090123
N-(3-methoxy-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
CID 83092476
N-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 83097711
2-(4-methoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 83093707
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
CID 103947347
N-(3-methoxy-1H-1,2,4-triazol-5-yl)quinoxaline-2-carboxamide
CID 83102478

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide (CID 83102350) is 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide is COc1n[nH]c(NC(=O)c2ccc(CCl)cc2)n1.
What is the InChIKey of 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is AOCJXZDUMMPESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-18-11-14-10(15-16-11)13-9(17)8-4-2-7(6-12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide?
4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 266.69 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 83102350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).