[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine

C16H14F3N5OS — CID 58204016

IUPAC[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
SMILESNCc1ccc2c(c1)OCCc1sc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)7-24-14(21-8-22-24)15-23-13-10-2-1-9(6-20)5-11(10)25-4-3-12(13)26-15/h1-2,5,8H,3-4,6-7,20H2
InChIKeyVJILQRHGFXUZEN-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.02
Rot. Bonds3

About [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine

[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine (PubChem CID 58204016) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine.

Molecular Properties

Compound Name[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
PubChem CID58204016
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
SMILESNCc1ccc2c(c1)OCCc1sc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)7-24-14(21-8-22-24)15-23-13-10-2-1-9(6-20)5-11(10)25-4-3-12(13)26-15/h1-2,5,8H,3-4,6-7,20H2
InChIKeyVJILQRHGFXUZEN-UHFFFAOYSA-N
XLogP3.02
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine?
The IUPAC name of [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine (CID 58204016) is [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine.
What is the SMILES notation for [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine?
The canonical SMILES for [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine is NCc1ccc2c(c1)OCCc1sc(-c3ncnn3CC(F)(F)F)nc1-2.
What is the InChIKey of [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine?
The InChIKey is VJILQRHGFXUZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c17-16(18,19)7-24-14(21-8-22-24)15-23-13-10-2-1-9(6-20)5-11(10)25-4-3-12(13)26-15/h1-2,5,8H,3-4,6-7,20H2.
What are the key properties of [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine?
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine has a molecular weight of 381.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine is sourced from PubChem (CID 58204016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).