4-butan-2-yl-3-chloro-1,2,4-triazole

C6H10ClN3 — CID 63384230

IUPAC4-butan-2-yl-3-chloro-1,2,4-triazole
SMILESCCC(C)n1cnnc1Cl
InChIInChI=1S/C6H10ClN3/c1-3-5(2)10-4-8-9-6(10)7/h4-5H,3H2,1-2H3
InChIKeyFJOMHBOPWKNNGX-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.90
Rot. Bonds2

About 4-butan-2-yl-3-chloro-1,2,4-triazole

4-butan-2-yl-3-chloro-1,2,4-triazole (PubChem CID 63384230) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 4-butan-2-yl-3-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-butan-2-yl-3-chloro-1,2,4-triazole
PubChem CID63384230
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name4-butan-2-yl-3-chloro-1,2,4-triazole
SMILESCCC(C)n1cnnc1Cl
InChIInChI=1S/C6H10ClN3/c1-3-5(2)10-4-8-9-6(10)7/h4-5H,3H2,1-2H3
InChIKeyFJOMHBOPWKNNGX-UHFFFAOYSA-N
XLogP1.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-3-chloro-1,2,4-triazole 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 4-butan-2-yl-3-chloro-1,2,4-triazole?
The IUPAC name of 4-butan-2-yl-3-chloro-1,2,4-triazole (CID 63384230) is 4-butan-2-yl-3-chloro-1,2,4-triazole.
What is the SMILES notation for 4-butan-2-yl-3-chloro-1,2,4-triazole?
The canonical SMILES for 4-butan-2-yl-3-chloro-1,2,4-triazole is CCC(C)n1cnnc1Cl.
What is the InChIKey of 4-butan-2-yl-3-chloro-1,2,4-triazole?
The InChIKey is FJOMHBOPWKNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-3-5(2)10-4-8-9-6(10)7/h4-5H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-3-chloro-1,2,4-triazole?
4-butan-2-yl-3-chloro-1,2,4-triazole has a molecular weight of 159.62 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-chloro-1,2,4-triazole is sourced from PubChem (CID 63384230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).