2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol

C13H16N2S — CID 118409303

IUPAC2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1S
InChIInChI=1S/C13H16N2S/c1-8-7-12(5-6-13(8)16)15-11(4)9(2)10(3)14-15/h5-7,16H,1-4H3
InChIKeySMNQARJHAUXXQN-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.39
Rot. Bonds1

About 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol

2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol (PubChem CID 118409303) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol.

Molecular Properties

Compound Name2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol
PubChem CID118409303
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1S
InChIInChI=1S/C13H16N2S/c1-8-7-12(5-6-13(8)16)15-11(4)9(2)10(3)14-15/h5-7,16H,1-4H3
InChIKeySMNQARJHAUXXQN-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol?
The IUPAC name of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol (CID 118409303) is 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol.
What is the SMILES notation for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol?
The canonical SMILES for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol is Cc1cc(-n2nc(C)c(C)c2C)ccc1S.
What is the InChIKey of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol?
The InChIKey is SMNQARJHAUXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-8-7-12(5-6-13(8)16)15-11(4)9(2)10(3)14-15/h5-7,16H,1-4H3.
What are the key properties of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol?
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol has a molecular weight of 232.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol is sourced from PubChem (CID 118409303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).