2-(4-methylsulfanylphenyl)triazole

C9H9N3S — CID 174912243

IUPAC2-(4-methylsulfanylphenyl)triazole
SMILESCSc1ccc(-n2nccn2)cc1
InChIInChI=1S/C9H9N3S/c1-13-9-4-2-8(3-5-9)12-10-6-7-11-12/h2-7H,1H3
InChIKeyMYDUZDZFROFUFF-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.99
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)triazole

2-(4-methylsulfanylphenyl)triazole (PubChem CID 174912243) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)triazole.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)triazole
PubChem CID174912243
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-(4-methylsulfanylphenyl)triazole
SMILESCSc1ccc(-n2nccn2)cc1
InChIInChI=1S/C9H9N3S/c1-13-9-4-2-8(3-5-9)12-10-6-7-11-12/h2-7H,1H3
InChIKeyMYDUZDZFROFUFF-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)triazole?
The IUPAC name of 2-(4-methylsulfanylphenyl)triazole (CID 174912243) is 2-(4-methylsulfanylphenyl)triazole.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)triazole?
The canonical SMILES for 2-(4-methylsulfanylphenyl)triazole is CSc1ccc(-n2nccn2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)triazole?
The InChIKey is MYDUZDZFROFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-13-9-4-2-8(3-5-9)12-10-6-7-11-12/h2-7H,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)triazole?
2-(4-methylsulfanylphenyl)triazole has a molecular weight of 191.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)triazole is sourced from PubChem (CID 174912243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).