2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

C17H20FN5OS — CID 121499183

IUPAC2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)c1cc(CSc2nnc(CCN)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C17H20FN5OS/c1-11(2)15-9-13(22-24-15)10-25-17-21-20-16(7-8-19)23(17)14-5-3-12(18)4-6-14/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyGDCSRYKIOGNLCP-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 121499183) has the molecular formula C17H20FN5OS and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID121499183
Molecular FormulaC17H20FN5OS
Molecular Weight361.45 g/mol
Exact Mass361.14
IUPAC Name2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)c1cc(CSc2nnc(CCN)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C17H20FN5OS/c1-11(2)15-9-13(22-24-15)10-25-17-21-20-16(7-8-19)23(17)14-5-3-12(18)4-6-14/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyGDCSRYKIOGNLCP-UHFFFAOYSA-N
XLogP3.31
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine with MolForge

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Related Compounds

(2R)-3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154905595
3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 121495404
[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906563
2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126440508
[4-(2-methylpropyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905752
2-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126449868
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862
2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 26340670
3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3363372
1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 17486175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (CID 121499183) is 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is CC(C)c1cc(CSc2nnc(CCN)n2-c2ccc(F)cc2)no1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is GDCSRYKIOGNLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5OS/c1-11(2)15-9-13(22-24-15)10-25-17-21-20-16(7-8-19)23(17)14-5-3-12(18)4-6-14/h3-6,9,11H,7-8,10,19H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 361.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 121499183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).