1,4-dichlorotriazole

C2HCl2N3 — CID 19772986

IUPAC1,4-dichlorotriazole
SMILESClc1cn(Cl)nn1
InChIInChI=1S/C2HCl2N3/c3-2-1-7(4)6-5-2/h1H
InChIKeyDIYINXUGOBNJPZ-UHFFFAOYSA-N
MW137.96 g/mol
LogP0.93
Rot. Bonds

About 1,4-dichlorotriazole

1,4-dichlorotriazole (PubChem CID 19772986) has the molecular formula C2HCl2N3 and a molecular weight of 137.96 g/mol. Its IUPAC name is 1,4-dichlorotriazole.

Molecular Properties

Compound Name1,4-dichlorotriazole
PubChem CID19772986
Molecular FormulaC2HCl2N3
Molecular Weight137.96 g/mol
Exact Mass136.95
IUPAC Name1,4-dichlorotriazole
SMILESClc1cn(Cl)nn1
InChIInChI=1S/C2HCl2N3/c3-2-1-7(4)6-5-2/h1H
InChIKeyDIYINXUGOBNJPZ-UHFFFAOYSA-N
XLogP0.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.96
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,4-dichlorotriazole 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 1,4-dichlorotriazole?
The IUPAC name of 1,4-dichlorotriazole (CID 19772986) is 1,4-dichlorotriazole.
What is the SMILES notation for 1,4-dichlorotriazole?
The canonical SMILES for 1,4-dichlorotriazole is Clc1cn(Cl)nn1.
What is the InChIKey of 1,4-dichlorotriazole?
The InChIKey is DIYINXUGOBNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl2N3/c3-2-1-7(4)6-5-2/h1H.
What are the key properties of 1,4-dichlorotriazole?
1,4-dichlorotriazole has a molecular weight of 137.96 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorotriazole is sourced from PubChem (CID 19772986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).