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

C13H12FN3OS — CID 79275216

IUPACN-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H12FN3OS/c1-2-7-15-8-13-16-12(17-18-13)9-19-11-6-4-3-5-10(11)14/h1,3-6,15H,7-9H2
InChIKeyOKUYQUXMQCZGID-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.22
Rot. Bonds6

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

N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 79275216) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID79275216
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H12FN3OS/c1-2-7-15-8-13-16-12(17-18-13)9-19-11-6-4-3-5-10(11)14/h1,3-6,15H,7-9H2
InChIKeyOKUYQUXMQCZGID-UHFFFAOYSA-N
XLogP2.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanol
CID 66085611
N-[2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 66053027
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072376
3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66053977
1-cyclopropyl-2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66084832
3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66085805
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
3-amino-1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837058
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274026
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
1-cyclopropyl-1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66052441

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 79275216) is N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(CSc2ccccc2F)no1.
What is the InChIKey of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is OKUYQUXMQCZGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-2-7-15-8-13-16-12(17-18-13)9-19-11-6-4-3-5-10(11)14/h1,3-6,15H,7-9H2.
What are the key properties of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 277.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79275216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).