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

C13H13FN4S — CID 104603637

IUPAC3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCn1ncnc1SCc1ccc(C#CCN)cc1F
InChIInChI=1S/C13H13FN4S/c1-18-13(16-9-17-18)19-8-11-5-4-10(3-2-6-15)7-12(11)14/h4-5,7,9H,6,8,15H2,1H3
InChIKeyDFQASODDDWJESC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.56
Rot. Bonds3

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

3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 104603637) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID104603637
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCn1ncnc1SCc1ccc(C#CCN)cc1F
InChIInChI=1S/C13H13FN4S/c1-18-13(16-9-17-18)19-8-11-5-4-10(3-2-6-15)7-12(11)14/h4-5,7,9H,6,8,15H2,1H3
InChIKeyDFQASODDDWJESC-UHFFFAOYSA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603667
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54969826
3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603642
3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603671
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-[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-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969

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-amine?
The IUPAC name of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 104603637) is 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is Cn1ncnc1SCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is DFQASODDDWJESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-18-13(16-9-17-18)19-8-11-5-4-10(3-2-6-15)7-12(11)14/h4-5,7,9H,6,8,15H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 276.34 g/mol, XLogP of 1.56, 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-amine is sourced from PubChem (CID 104603637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).