4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole

C13H17N3S — CID 47096118

IUPAC4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SC(C)C)c(C)c1
InChIInChI=1S/C13H17N3S/c1-9(2)17-13-15-14-8-16(13)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3
InChIKeyLLIIYACZZAPIIZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.38
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 47096118) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID47096118
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SC(C)C)c(C)c1
InChIInChI=1S/C13H17N3S/c1-9(2)17-13-15-14-8-16(13)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3
InChIKeyLLIIYACZZAPIIZ-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole (CID 47096118) is 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole is Cc1ccc(-n2cnnc2SC(C)C)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is LLIIYACZZAPIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)17-13-15-14-8-16(13)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 47096118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).