3-chloro-4-ethyl-1H-1,2,4-triazol-5-one

C4H6ClN3O — CID 23448663

IUPAC3-chloro-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cl)n[nH]c1=O
InChIInChI=1S/C4H6ClN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyOOYBWQIPIXDPFE-UHFFFAOYSA-N
MW147.56 g/mol
LogP0.24
Rot. Bonds1

About 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one

3-chloro-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 23448663) has the molecular formula C4H6ClN3O and a molecular weight of 147.56 g/mol. Its IUPAC name is 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-chloro-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID23448663
Molecular FormulaC4H6ClN3O
Molecular Weight147.56 g/mol
Exact Mass147.02
IUPAC Name3-chloro-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cl)n[nH]c1=O
InChIInChI=1S/C4H6ClN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyOOYBWQIPIXDPFE-UHFFFAOYSA-N
XLogP0.24
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one (CID 23448663) is 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Cl)n[nH]c1=O.
What is the InChIKey of 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is OOYBWQIPIXDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9).
What are the key properties of 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one?
3-chloro-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 147.56 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 23448663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).