2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol

C17H17N3OS — CID 863600

IUPAC2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
SMILESCSc1nnc(-c2ccccc2O)n1CCc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-22-17-19-18-16(14-9-5-6-10-15(14)21)20(17)12-11-13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3
InChIKeyQAOFYUKVRKJSBT-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.62
Rot. Bonds5

About 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol

2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 863600) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
PubChem CID863600
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
SMILESCSc1nnc(-c2ccccc2O)n1CCc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-22-17-19-18-16(14-9-5-6-10-15(14)21)20(17)12-11-13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3
InChIKeyQAOFYUKVRKJSBT-UHFFFAOYSA-N
XLogP3.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol (CID 863600) is 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol is CSc1nnc(-c2ccccc2O)n1CCc1ccccc1.
What is the InChIKey of 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is QAOFYUKVRKJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-22-17-19-18-16(14-9-5-6-10-15(14)21)20(17)12-11-13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3.
What are the key properties of 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol?
2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 311.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 863600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).