4-(4-chlorophenyl)-2H-triazole

C8H6ClN3 — CID 601577

IUPAC4-(4-chlorophenyl)-2H-triazole
SMILESClc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyCGWXLIIVSXHAOP-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.13
Rot. Bonds1

About 4-(4-chlorophenyl)-2H-triazole

4-(4-chlorophenyl)-2H-triazole (PubChem CID 601577) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2H-triazole
PubChem CID601577
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name4-(4-chlorophenyl)-2H-triazole
SMILESClc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyCGWXLIIVSXHAOP-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-(4-chlorophenyl)-2H-triazole?
The IUPAC name of 4-(4-chlorophenyl)-2H-triazole (CID 601577) is 4-(4-chlorophenyl)-2H-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2H-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-2H-triazole is Clc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2H-triazole?
The InChIKey is CGWXLIIVSXHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12).
What are the key properties of 4-(4-chlorophenyl)-2H-triazole?
4-(4-chlorophenyl)-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-(4-chlorophenyl)-2H-triazole is sourced from PubChem (CID 601577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).