2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol

C15H13N3OS — CID 91557266

IUPAC2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol
SMILESOc1ccccc1C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)20-15-16-10-17-18-15/h1-10,14,19H,(H,16,17,18)
InChIKeyYRSSJWIYHQLTKC-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.39
Rot. Bonds4

About 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol

2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol (PubChem CID 91557266) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol.

Molecular Properties

Compound Name2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol
PubChem CID91557266
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol
SMILESOc1ccccc1C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)20-15-16-10-17-18-15/h1-10,14,19H,(H,16,17,18)
InChIKeyYRSSJWIYHQLTKC-UHFFFAOYSA-N
XLogP3.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol?
The IUPAC name of 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol (CID 91557266) is 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol.
What is the SMILES notation for 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol?
The canonical SMILES for 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol is Oc1ccccc1C(Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol?
The InChIKey is YRSSJWIYHQLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)20-15-16-10-17-18-15/h1-10,14,19H,(H,16,17,18).
What are the key properties of 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol?
2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol has a molecular weight of 283.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol is sourced from PubChem (CID 91557266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).