4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol

C12H15N3OS — CID 137222029

IUPAC4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol
SMILESCCCCSc1n[nH]c(-c2ccc(O)cc2)n1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-17-12-13-11(14-15-12)9-4-6-10(16)7-5-9/h4-7,16H,2-3,8H2,1H3,(H,13,14,15)
InChIKeyKEHMGLDRAMQPKV-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.07
Rot. Bonds5

About 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol

4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol (PubChem CID 137222029) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol.

Molecular Properties

Compound Name4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol
PubChem CID137222029
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol
SMILESCCCCSc1n[nH]c(-c2ccc(O)cc2)n1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-17-12-13-11(14-15-12)9-4-6-10(16)7-5-9/h4-7,16H,2-3,8H2,1H3,(H,13,14,15)
InChIKeyKEHMGLDRAMQPKV-UHFFFAOYSA-N
XLogP3.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol 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 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol?
The IUPAC name of 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol (CID 137222029) is 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol.
What is the SMILES notation for 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol?
The canonical SMILES for 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol is CCCCSc1n[nH]c(-c2ccc(O)cc2)n1.
What is the InChIKey of 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol?
The InChIKey is KEHMGLDRAMQPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-3-8-17-12-13-11(14-15-12)9-4-6-10(16)7-5-9/h4-7,16H,2-3,8H2,1H3,(H,13,14,15).
What are the key properties of 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol?
4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol has a molecular weight of 249.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)phenol is sourced from PubChem (CID 137222029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).