4-chloro-5-phenyl-2H-triazole

C8H6ClN3 — CID 57403236

IUPAC4-chloro-5-phenyl-2H-triazole
SMILESClc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6ClN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyHAGKPLJGVTZUAH-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.13
Rot. Bonds1

About 4-chloro-5-phenyl-2H-triazole

4-chloro-5-phenyl-2H-triazole (PubChem CID 57403236) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 4-chloro-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-chloro-5-phenyl-2H-triazole
PubChem CID57403236
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name4-chloro-5-phenyl-2H-triazole
SMILESClc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6ClN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyHAGKPLJGVTZUAH-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-phenyl-2H-triazole?
The IUPAC name of 4-chloro-5-phenyl-2H-triazole (CID 57403236) is 4-chloro-5-phenyl-2H-triazole.
What is the SMILES notation for 4-chloro-5-phenyl-2H-triazole?
The canonical SMILES for 4-chloro-5-phenyl-2H-triazole is Clc1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-chloro-5-phenyl-2H-triazole?
The InChIKey is HAGKPLJGVTZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 4-chloro-5-phenyl-2H-triazole?
4-chloro-5-phenyl-2H-triazole has a molecular weight of 179.61 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-phenyl-2H-triazole is sourced from PubChem (CID 57403236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).