[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol

C16H14ClN3OS — CID 101162628

IUPAC[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol
SMILESOCc1ccccc1SCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H14ClN3OS/c17-13-7-5-11(6-8-13)16-18-15(19-20-16)10-22-14-4-2-1-3-12(14)9-21/h1-8,21H,9-10H2,(H,18,19,20)
InChIKeyUASRFTYCRIODON-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.91
Rot. Bonds5

About [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol

[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol (PubChem CID 101162628) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol
PubChem CID101162628
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol
SMILESOCc1ccccc1SCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H14ClN3OS/c17-13-7-5-11(6-8-13)16-18-15(19-20-16)10-22-14-4-2-1-3-12(14)9-21/h1-8,21H,9-10H2,(H,18,19,20)
InChIKeyUASRFTYCRIODON-UHFFFAOYSA-N
XLogP3.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol (CID 101162628) is [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol is OCc1ccccc1SCc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol?
The InChIKey is UASRFTYCRIODON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-13-7-5-11(6-8-13)16-18-15(19-20-16)10-22-14-4-2-1-3-12(14)9-21/h1-8,21H,9-10H2,(H,18,19,20).
What are the key properties of [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol?
[2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol has a molecular weight of 331.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]phenyl]methanol is sourced from PubChem (CID 101162628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).