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

C10H10ClN3 — CID 118286812

IUPAC1-(4-chloro-2-methylphenyl)-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C10H10ClN3/c1-7-5-9(11)3-4-10(7)14-6-8(2)12-13-14/h3-6H,1-2H3
InChIKeyJWWYZBDKYVFFCQ-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.54
Rot. Bonds1

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

1-(4-chloro-2-methylphenyl)-4-methyltriazole (PubChem CID 118286812) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-methyltriazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-methyltriazole
PubChem CID118286812
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name1-(4-chloro-2-methylphenyl)-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C10H10ClN3/c1-7-5-9(11)3-4-10(7)14-6-8(2)12-13-14/h3-6H,1-2H3
InChIKeyJWWYZBDKYVFFCQ-UHFFFAOYSA-N
XLogP2.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.54
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)-4-methyltriazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-methyltriazole (CID 118286812) is 1-(4-chloro-2-methylphenyl)-4-methyltriazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-methyltriazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-methyltriazole is Cc1cn(-c2ccc(Cl)cc2C)nn1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-methyltriazole?
The InChIKey is JWWYZBDKYVFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-7-5-9(11)3-4-10(7)14-6-8(2)12-13-14/h3-6H,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-methyltriazole?
1-(4-chloro-2-methylphenyl)-4-methyltriazole has a molecular weight of 207.66 g/mol, XLogP of 2.54, 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)-4-methyltriazole is sourced from PubChem (CID 118286812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).