4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one

C17H18N4O2S — CID 163506605

IUPAC4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCCc1ccc2c(c1)OCCc1sc(-n3c(C)nn(C)c3=O)nc1-2
InChIInChI=1S/C17H18N4O2S/c1-4-11-5-6-12-13(9-11)23-8-7-14-15(12)18-16(24-14)21-10(2)19-20(3)17(21)22/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCZBVQVZPGXZTID-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.50
Rot. Bonds2

About 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 163506605) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID163506605
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCCc1ccc2c(c1)OCCc1sc(-n3c(C)nn(C)c3=O)nc1-2
InChIInChI=1S/C17H18N4O2S/c1-4-11-5-6-12-13(9-11)23-8-7-14-15(12)18-16(24-14)21-10(2)19-20(3)17(21)22/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCZBVQVZPGXZTID-UHFFFAOYSA-N
XLogP2.50
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 67050588
4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 58204209
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58203885
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
CID 67061263
[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
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
CID 58203741
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216
2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 140539964
4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67050575
acetylene;6-ethyl-2,3-dihydro-1-benzofuran
CID 174280285
7-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 55294378

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 163506605) is 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one is CCc1ccc2c(c1)OCCc1sc(-n3c(C)nn(C)c3=O)nc1-2.
What is the InChIKey of 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is CZBVQVZPGXZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-11-5-6-12-13(9-11)23-8-7-14-15(12)18-16(24-14)21-10(2)19-20(3)17(21)22/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 342.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 163506605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).