2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol

C10H11N3OS — CID 2989988

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C10H11N3OS/c14-6-7-15-10-11-9(12-13-10)8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,11,12,13)
InChIKeyYSHMMLWNYHCGRB-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.56
Rot. Bonds4

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 2989988) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID2989988
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C10H11N3OS/c14-6-7-15-10-11-9(12-13-10)8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,11,12,13)
InChIKeyYSHMMLWNYHCGRB-UHFFFAOYSA-N
XLogP1.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 2989988) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol is OCCSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is YSHMMLWNYHCGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c14-6-7-15-10-11-9(12-13-10)8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,11,12,13).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 221.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 2989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).