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

C11H12ClN3OS — CID 3077468

IUPAC1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(O)C(Cl)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H12ClN3OS/c1-7(16)9(12)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,13,14,15)
InChIKeyWFYBHEOTAQYWJQ-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.51
Rot. Bonds4

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

1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 3077468) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID3077468
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(O)C(Cl)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H12ClN3OS/c1-7(16)9(12)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,13,14,15)
InChIKeyWFYBHEOTAQYWJQ-UHFFFAOYSA-N
XLogP2.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-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-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 3077468) is 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CC(O)C(Cl)Sc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is WFYBHEOTAQYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7(16)9(12)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,13,14,15).
What are the key properties of 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 269.76 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 3077468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).