3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C13H12FN3OS — CID 55052967

IUPAC3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1nnc(SCc2ccc(F)cc2C#CCN)o1
InChIInChI=1S/C13H12FN3OS/c1-9-16-17-13(18-9)19-8-11-4-5-12(14)7-10(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3
InChIKeyWVINFYLYNAKQJY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.12
Rot. Bonds3

About 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 55052967) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID55052967
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1nnc(SCc2ccc(F)cc2C#CCN)o1
InChIInChI=1S/C13H12FN3OS/c1-9-16-17-13(18-9)19-8-11-4-5-12(14)7-10(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3
InChIKeyWVINFYLYNAKQJY-UHFFFAOYSA-N
XLogP2.12
TPSA64.94 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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 55052967) is 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is Cc1nnc(SCc2ccc(F)cc2C#CCN)o1.
What is the InChIKey of 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is WVINFYLYNAKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-9-16-17-13(18-9)19-8-11-4-5-12(14)7-10(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 277.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 55052967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).