1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol

C11H14N4OS — CID 62375341

IUPAC1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol
SMILESCC(O)(CSc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C11H14N4OS/c1-11(16,8-5-3-2-4-6-8)7-17-10-13-9(12)14-15-10/h2-6,16H,7H2,1H3,(H3,12,13,14,15)
InChIKeyNZPKPFYUPQGSBY-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.39
Rot. Bonds4

About 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol

1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol (PubChem CID 62375341) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol
PubChem CID62375341
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol
SMILESCC(O)(CSc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C11H14N4OS/c1-11(16,8-5-3-2-4-6-8)7-17-10-13-9(12)14-15-10/h2-6,16H,7H2,1H3,(H3,12,13,14,15)
InChIKeyNZPKPFYUPQGSBY-UHFFFAOYSA-N
XLogP1.39
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol?
The IUPAC name of 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol (CID 62375341) is 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol.
What is the SMILES notation for 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol?
The canonical SMILES for 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol is CC(O)(CSc1n[nH]c(N)n1)c1ccccc1.
What is the InChIKey of 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol?
The InChIKey is NZPKPFYUPQGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-11(16,8-5-3-2-4-6-8)7-17-10-13-9(12)14-15-10/h2-6,16H,7H2,1H3,(H3,12,13,14,15).
What are the key properties of 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol?
1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol has a molecular weight of 250.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol is sourced from PubChem (CID 62375341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).