3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

C12H10FN3OS — CID 79710131

IUPAC3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CSc2ncn[nH]2)c1
InChIInChI=1S/C12H10FN3OS/c13-11-5-9(2-1-3-17)4-10(6-11)7-18-12-14-8-15-16-12/h4-6,8,17H,3,7H2,(H,14,15,16)
InChIKeyFSRRTKTXTYUACB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.58
Rot. Bonds3

About 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 79710131) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID79710131
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CSc2ncn[nH]2)c1
InChIInChI=1S/C12H10FN3OS/c13-11-5-9(2-1-3-17)4-10(6-11)7-18-12-14-8-15-16-12/h4-6,8,17H,3,7H2,(H,14,15,16)
InChIKeyFSRRTKTXTYUACB-UHFFFAOYSA-N
XLogP1.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 79710131) is 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(CSc2ncn[nH]2)c1.
What is the InChIKey of 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is FSRRTKTXTYUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-11-5-9(2-1-3-17)4-10(6-11)7-18-12-14-8-15-16-12/h4-6,8,17H,3,7H2,(H,14,15,16).
What are the key properties of 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 263.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79710131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).