2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide

C8H13ClN4O — CID 154880456

IUPAC2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCCC(NC(=O)CCl)c1n[nH]c(C)n1
InChIInChI=1S/C8H13ClN4O/c1-3-6(11-7(14)4-9)8-10-5(2)12-13-8/h6H,3-4H2,1-2H3,(H,11,14)(H,10,12,13)
InChIKeyLMBPEJNCYVXSSW-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.92
Rot. Bonds4

About 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide

2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide (PubChem CID 154880456) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide
PubChem CID154880456
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCCC(NC(=O)CCl)c1n[nH]c(C)n1
InChIInChI=1S/C8H13ClN4O/c1-3-6(11-7(14)4-9)8-10-5(2)12-13-8/h6H,3-4H2,1-2H3,(H,11,14)(H,10,12,13)
InChIKeyLMBPEJNCYVXSSW-UHFFFAOYSA-N
XLogP0.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide?
The IUPAC name of 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide (CID 154880456) is 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide is CCC(NC(=O)CCl)c1n[nH]c(C)n1.
What is the InChIKey of 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide?
The InChIKey is LMBPEJNCYVXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-3-6(11-7(14)4-9)8-10-5(2)12-13-8/h6H,3-4H2,1-2H3,(H,11,14)(H,10,12,13).
What are the key properties of 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide?
2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide has a molecular weight of 216.67 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]acetamide is sourced from PubChem (CID 154880456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).