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

C12H14ClN3 — CID 63385719

IUPAC3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1cccc(CCn2c(C)nnc2Cl)c1
InChIInChI=1S/C12H14ClN3/c1-9-4-3-5-11(8-9)6-7-16-10(2)14-15-12(16)13/h3-5,8H,6-7H2,1-2H3
InChIKeyDKPLPRYFKGDFGK-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.79
Rot. Bonds3

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

3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole (PubChem CID 63385719) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
PubChem CID63385719
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1cccc(CCn2c(C)nnc2Cl)c1
InChIInChI=1S/C12H14ClN3/c1-9-4-3-5-11(8-9)6-7-16-10(2)14-15-12(16)13/h3-5,8H,6-7H2,1-2H3
InChIKeyDKPLPRYFKGDFGK-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-cyclopropyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
CID 63385046
3-chloro-5-ethyl-4-[(3-methylphenyl)methyl]-1,2,4-triazole
CID 63385767
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 113404659
3-chloro-5-methyl-4-propyl-1,2,4-triazole
CID 63384341
3-chloro-5-ethyl-4-(2-phenylethyl)-1,2,4-triazole
CID 63384637
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
2-chloro-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63386259
2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62365336
3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
CID 63384684
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
[1-[2-(3-methylphenyl)ethyl]tetrazol-5-yl]methanamine
CID 62736531

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole (CID 63385719) is 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole is Cc1cccc(CCn2c(C)nnc2Cl)c1.
What is the InChIKey of 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole?
The InChIKey is DKPLPRYFKGDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-4-3-5-11(8-9)6-7-16-10(2)14-15-12(16)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 2.79, 3 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-[2-(3-methylphenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63385719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).