1-(4-chloro-2-methylphenyl)triazole

C9H8ClN3 — CID 90060398

IUPAC1-(4-chloro-2-methylphenyl)triazole
SMILESCc1cc(Cl)ccc1-n1ccnn1
InChIInChI=1S/C9H8ClN3/c1-7-6-8(10)2-3-9(7)13-5-4-11-12-13/h2-6H,1H3
InChIKeyZAGDBLVKXMLMGP-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.23
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)triazole

1-(4-chloro-2-methylphenyl)triazole (PubChem CID 90060398) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)triazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)triazole
PubChem CID90060398
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name1-(4-chloro-2-methylphenyl)triazole
SMILESCc1cc(Cl)ccc1-n1ccnn1
InChIInChI=1S/C9H8ClN3/c1-7-6-8(10)2-3-9(7)13-5-4-11-12-13/h2-6H,1H3
InChIKeyZAGDBLVKXMLMGP-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)triazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)triazole (CID 90060398) is 1-(4-chloro-2-methylphenyl)triazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)triazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)triazole is Cc1cc(Cl)ccc1-n1ccnn1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)triazole?
The InChIKey is ZAGDBLVKXMLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c1-7-6-8(10)2-3-9(7)13-5-4-11-12-13/h2-6H,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)triazole?
1-(4-chloro-2-methylphenyl)triazole has a molecular weight of 193.64 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)triazole is sourced from PubChem (CID 90060398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).