2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

C11H13N3OS — CID 62373838

IUPAC2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(O)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-11(15,9-5-3-2-4-6-9)7-16-10-12-8-13-14-10/h2-6,8,15H,7H2,1H3,(H,12,13,14)
InChIKeyXHGAODRDNBYFNW-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.80
Rot. Bonds4

About 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 62373838) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID62373838
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(O)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-11(15,9-5-3-2-4-6-9)7-16-10-12-8-13-14-10/h2-6,8,15H,7H2,1H3,(H,12,13,14)
InChIKeyXHGAODRDNBYFNW-UHFFFAOYSA-N
XLogP1.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 62373838) is 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is CC(O)(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is XHGAODRDNBYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-11(15,9-5-3-2-4-6-9)7-16-10-12-8-13-14-10/h2-6,8,15H,7H2,1H3,(H,12,13,14).
What are the key properties of 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 235.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 62373838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).