3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

C13H16ClN3 — CID 113397407

IUPAC3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(-c2nncn2CC(C)C)ccc1Cl
InChIInChI=1S/C13H16ClN3/c1-9(2)7-17-8-15-16-13(17)11-4-5-12(14)10(3)6-11/h4-6,8-9H,7H2,1-3H3
InChIKeyFYJQFVUBEAYDNS-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.56
Rot. Bonds3

About 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113397407) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113397407
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(-c2nncn2CC(C)C)ccc1Cl
InChIInChI=1S/C13H16ClN3/c1-9(2)7-17-8-15-16-13(17)11-4-5-12(14)10(3)6-11/h4-6,8-9H,7H2,1-3H3
InChIKeyFYJQFVUBEAYDNS-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745
6-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
CID 62709374
3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395050
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
4-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 115395669
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113397407) is 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1cc(-c2nncn2CC(C)C)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is FYJQFVUBEAYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(2)7-17-8-15-16-13(17)11-4-5-12(14)10(3)6-11/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).