3-chloro-4-phenyl-1,2,4-triazole

C8H6ClN3 — CID 15767688

IUPAC3-chloro-4-phenyl-1,2,4-triazole
SMILESClc1nncn1-c1ccccc1
InChIInChI=1S/C8H6ClN3/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H
InChIKeyMCAKFKUQZIHWAV-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.92
Rot. Bonds1

About 3-chloro-4-phenyl-1,2,4-triazole

3-chloro-4-phenyl-1,2,4-triazole (PubChem CID 15767688) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-chloro-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-phenyl-1,2,4-triazole
PubChem CID15767688
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name3-chloro-4-phenyl-1,2,4-triazole
SMILESClc1nncn1-c1ccccc1
InChIInChI=1S/C8H6ClN3/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H
InChIKeyMCAKFKUQZIHWAV-UHFFFAOYSA-N
XLogP1.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-phenyl-1,2,4-triazole (CID 15767688) is 3-chloro-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-phenyl-1,2,4-triazole is Clc1nncn1-c1ccccc1.
What is the InChIKey of 3-chloro-4-phenyl-1,2,4-triazole?
The InChIKey is MCAKFKUQZIHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-chloro-4-phenyl-1,2,4-triazole?
3-chloro-4-phenyl-1,2,4-triazole has a molecular weight of 179.61 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 15767688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).