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

C15H12F3N5OS — CID 53234282

IUPAC5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(-c2nc3c(s2)CCOc2ccccc2-3)n(CC(F)(F)F)n1
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)7-23-12(21-14(19)22-23)13-20-11-8-3-1-2-4-9(8)24-6-5-10(11)25-13/h1-4H,5-7H2,(H2,19,22)
InChIKeyYAGBSFZBJRNHSZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.15
Rot. Bonds2

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

5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 53234282) has the molecular formula C15H12F3N5OS and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
PubChem CID53234282
Molecular FormulaC15H12F3N5OS
Molecular Weight367.36 g/mol
Exact Mass367.07
IUPAC Name5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(-c2nc3c(s2)CCOc2ccccc2-3)n(CC(F)(F)F)n1
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)7-23-12(21-14(19)22-23)13-20-11-8-3-1-2-4-9(8)24-6-5-10(11)25-13/h1-4H,5-7H2,(H2,19,22)
InChIKeyYAGBSFZBJRNHSZ-UHFFFAOYSA-N
XLogP3.15
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
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
2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203976
2-{[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-ylmethyl]-amino}-ethanol
CID 58203995
1-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-ethane-1,2-diol
CID 58204034
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}-ethanol
CID 58204237

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (CID 53234282) is 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is Nc1nc(-c2nc3c(s2)CCOc2ccccc2-3)n(CC(F)(F)F)n1.
What is the InChIKey of 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is YAGBSFZBJRNHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5OS/c16-15(17,18)7-23-12(21-14(19)22-23)13-20-11-8-3-1-2-4-9(8)24-6-5-10(11)25-13/h1-4H,5-7H2,(H2,19,22).
What are the key properties of 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 367.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 53234282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).