1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C13H13N3O3S — CID 9290069

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H13N3O3S/c17-10(7-20-13-14-8-15-16-13)9-2-3-11-12(6-9)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,14,15,16)
InChIKeyIQZYPMKHNJOOET-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.94
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 9290069) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID9290069
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H13N3O3S/c17-10(7-20-13-14-8-15-16-13)9-2-3-11-12(6-9)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,14,15,16)
InChIKeyIQZYPMKHNJOOET-UHFFFAOYSA-N
XLogP1.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8884982
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 9290069) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is IQZYPMKHNJOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-10(7-20-13-14-8-15-16-13)9-2-3-11-12(6-9)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,14,15,16).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 291.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 9290069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).