[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol

C11H13N3OS — CID 62400343

IUPAC[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol
SMILESOCc1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C11H13N3OS/c15-9-10-8-14(13-12-10)6-7-16-11-4-2-1-3-5-11/h1-5,8,15H,6-7,9H2
InChIKeyWSCRCNWJIZRCIH-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.56
Rot. Bonds5

About [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol

[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol (PubChem CID 62400343) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol
PubChem CID62400343
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol
SMILESOCc1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C11H13N3OS/c15-9-10-8-14(13-12-10)6-7-16-11-4-2-1-3-5-11/h1-5,8,15H,6-7,9H2
InChIKeyWSCRCNWJIZRCIH-UHFFFAOYSA-N
XLogP1.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol?
The IUPAC name of [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol (CID 62400343) is [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol is OCc1cn(CCSc2ccccc2)nn1.
What is the InChIKey of [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol?
The InChIKey is WSCRCNWJIZRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c15-9-10-8-14(13-12-10)6-7-16-11-4-2-1-3-5-11/h1-5,8,15H,6-7,9H2.
What are the key properties of [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol?
[1-(2-phenylsulfanylethyl)triazol-4-yl]methanol has a molecular weight of 235.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylsulfanylethyl)triazol-4-yl]methanol is sourced from PubChem (CID 62400343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).