2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile

C16H11F3N6OS — CID 53235370

IUPAC2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCc1sc(-c3nc(N)nn3CC(F)(F)F)nc1-2
InChIInChI=1S/C16H11F3N6OS/c17-16(18,19)7-25-13(23-15(21)24-25)14-22-12-9-2-1-8(6-20)5-10(9)26-4-3-11(12)27-14/h1-2,5H,3-4,7H2,(H2,21,24)
InChIKeyCFOXVUPNQHDYHB-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.02
Rot. Bonds2

About 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile

2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile (PubChem CID 53235370) has the molecular formula C16H11F3N6OS and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile.

Molecular Properties

Compound Name2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile
PubChem CID53235370
Molecular FormulaC16H11F3N6OS
Molecular Weight392.37 g/mol
Exact Mass392.07
IUPAC Name2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCc1sc(-c3nc(N)nn3CC(F)(F)F)nc1-2
InChIInChI=1S/C16H11F3N6OS/c17-16(18,19)7-25-13(23-15(21)24-25)14-22-12-9-2-1-8(6-20)5-10(9)26-4-3-11(12)27-14/h1-2,5H,3-4,7H2,(H2,21,24)
InChIKeyCFOXVUPNQHDYHB-UHFFFAOYSA-N
XLogP3.02
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-Methyl-1-(4-{2-[1-(2,2,2-Trifluoroethyl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydro[1]benzoxepino[5,4-D][1,3]thiazol-8-Yl}-1h-Pyrazol-1-Yl)propan-2-Ol
CID 67061712
2-Amino-1-{3-[2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-1-one
CID 58203789
1-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-2-ol
CID 58203808
2-[4-[2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanamine
CID 58204017
8-Azetidin-3-yl-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58204076
2-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-isobutyramide
CID 58204259
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234281
[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-methanol
CID 53234283
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide
CID 53235144
5-[2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine
CID 53235217
N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide
CID 53235451
2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-piperidin-4-yl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203779

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile?
The IUPAC name of 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile (CID 53235370) is 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile.
What is the SMILES notation for 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile?
The canonical SMILES for 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile is N#Cc1ccc2c(c1)OCCc1sc(-c3nc(N)nn3CC(F)(F)F)nc1-2.
What is the InChIKey of 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile?
The InChIKey is CFOXVUPNQHDYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6OS/c17-16(18,19)7-25-13(23-15(21)24-25)14-22-12-9-2-1-8(6-20)5-10(9)26-4-3-11(12)27-14/h1-2,5H,3-4,7H2,(H2,21,24).
What are the key properties of 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile?
2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile has a molecular weight of 392.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbonitrile is sourced from PubChem (CID 53235370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).