4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

C13H16ClN3 — CID 142902861

IUPAC4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2C(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-8(2)13-16-15-10(4)17(13)12-6-5-9(3)7-11(12)14/h5-8H,1-4H3
InChIKeyYKDFZPYCMDGJOL-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.66
Rot. Bonds2

About 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 142902861) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID142902861
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2C(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-8(2)13-16-15-10(4)17(13)12-6-5-9(3)7-11(12)14/h5-8H,1-4H3
InChIKeyYKDFZPYCMDGJOL-UHFFFAOYSA-N
XLogP3.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (CID 142902861) is 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is Cc1ccc(-n2c(C)nnc2C(C)C)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is YKDFZPYCMDGJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8(2)13-16-15-10(4)17(13)12-6-5-9(3)7-11(12)14/h5-8H,1-4H3.
What are the key properties of 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 249.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 142902861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).