3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole

C12H14ClN3 — CID 63389290

IUPAC3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1ccccc1C(C)n1c(C)nnc1Cl
InChIInChI=1S/C12H14ClN3/c1-8-6-4-5-7-11(8)9(2)16-10(3)14-15-12(16)13/h4-7,9H,1-3H3
InChIKeyFDMSTULNYXKRPI-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.16
Rot. Bonds2

About 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole

3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole (PubChem CID 63389290) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole
PubChem CID63389290
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1ccccc1C(C)n1c(C)nnc1Cl
InChIInChI=1S/C12H14ClN3/c1-8-6-4-5-7-11(8)9(2)16-10(3)14-15-12(16)13/h4-7,9H,1-3H3
InChIKeyFDMSTULNYXKRPI-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole (CID 63389290) is 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole is Cc1ccccc1C(C)n1c(C)nnc1Cl.
What is the InChIKey of 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole?
The InChIKey is FDMSTULNYXKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-6-4-5-7-11(8)9(2)16-10(3)14-15-12(16)13/h4-7,9H,1-3H3.
What are the key properties of 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63389290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).