2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

C9H9N3OS — CID 91207528

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESOc1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C9H9N3OS/c13-8-4-2-1-3-7(8)5-14-9-10-6-11-12-9/h1-4,6,13H,5H2,(H,10,11,12)
InChIKeyJSVRGRJLJGDRQS-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.80
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (PubChem CID 91207528) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
PubChem CID91207528
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESOc1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C9H9N3OS/c13-8-4-2-1-3-7(8)5-14-9-10-6-11-12-9/h1-4,6,13H,5H2,(H,10,11,12)
InChIKeyJSVRGRJLJGDRQS-UHFFFAOYSA-N
XLogP1.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (CID 91207528) is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is Oc1ccccc1CSc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The InChIKey is JSVRGRJLJGDRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-8-4-2-1-3-7(8)5-14-9-10-6-11-12-9/h1-4,6,13H,5H2,(H,10,11,12).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol has a molecular weight of 207.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is sourced from PubChem (CID 91207528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).