2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol

C16H14ClN3OS — CID 59403263

IUPAC2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(Cn3cncn3)c2)cc1Cl
InChIInChI=1S/C16H14ClN3OS/c17-15-7-14(4-5-16(15)21)22-9-13-3-1-2-12(6-13)8-20-11-18-10-19-20/h1-7,10-11,21H,8-9H2
InChIKeyWLLRPKWZBRFWGY-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.98
Rot. Bonds5

About 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol

2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol (PubChem CID 59403263) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
PubChem CID59403263
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(Cn3cncn3)c2)cc1Cl
InChIInChI=1S/C16H14ClN3OS/c17-15-7-14(4-5-16(15)21)22-9-13-3-1-2-12(6-13)8-20-11-18-10-19-20/h1-7,10-11,21H,8-9H2
InChIKeyWLLRPKWZBRFWGY-UHFFFAOYSA-N
XLogP3.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]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 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol?
The IUPAC name of 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol (CID 59403263) is 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol.
What is the SMILES notation for 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol?
The canonical SMILES for 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol is Oc1ccc(SCc2cccc(Cn3cncn3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol?
The InChIKey is WLLRPKWZBRFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-15-7-14(4-5-16(15)21)22-9-13-3-1-2-12(6-13)8-20-11-18-10-19-20/h1-7,10-11,21H,8-9H2.
What are the key properties of 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol?
2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol has a molecular weight of 331.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol is sourced from PubChem (CID 59403263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).