2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole

C11H14ClN3S — CID 134144885

IUPAC2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSC1=NC(C)(C)NN1c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3S/c1-11(2)13-10(16-3)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,1-3H3
InChIKeyQKMRNLRQZJPTHW-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.12
Rot. Bonds1

About 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole

2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole (PubChem CID 134144885) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole
PubChem CID134144885
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSC1=NC(C)(C)NN1c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3S/c1-11(2)13-10(16-3)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,1-3H3
InChIKeyQKMRNLRQZJPTHW-UHFFFAOYSA-N
XLogP3.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole (CID 134144885) is 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole is CSC1=NC(C)(C)NN1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole?
The InChIKey is QKMRNLRQZJPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-11(2)13-10(16-3)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole?
2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole has a molecular weight of 255.77 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 134144885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).