3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C13H12FN3OS — CID 104603667

IUPAC3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCn1ncnc1SCc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H12FN3OS/c1-17-13(15-9-16-17)19-8-11-5-4-10(3-2-6-18)7-12(11)14/h4-5,7,9,18H,6,8H2,1H3
InChIKeyXRVJQQFXDQYKSB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.59
Rot. Bonds3

About 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 104603667) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID104603667
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCn1ncnc1SCc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H12FN3OS/c1-17-13(15-9-16-17)19-8-11-5-4-10(3-2-6-18)7-12(11)14/h4-5,7,9,18H,6,8H2,1H3
InChIKeyXRVJQQFXDQYKSB-UHFFFAOYSA-N
XLogP1.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603637
3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603671
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831
3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970095
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
3-[3-fluoro-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 102789146
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 104603667) is 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cn1ncnc1SCc1ccc(C#CCO)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is XRVJQQFXDQYKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-17-13(15-9-16-17)19-8-11-5-4-10(3-2-6-18)7-12(11)14/h4-5,7,9,18H,6,8H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 277.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 104603667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).