5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole

C16H14N4O2S — CID 9108489

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C16H14N4O2S/c1-2-5-12(6-3-1)20-16(17-18-19-20)23-13-7-8-14-15(11-13)22-10-4-9-21-14/h1-3,5-8,11H,4,9-10H2
InChIKeyRVGFDCZDSATYBX-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.97
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole (PubChem CID 9108489) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
PubChem CID9108489
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C16H14N4O2S/c1-2-5-12(6-3-1)20-16(17-18-19-20)23-13-7-8-14-15(11-13)22-10-4-9-21-14/h1-3,5-8,11H,4,9-10H2
InChIKeyRVGFDCZDSATYBX-UHFFFAOYSA-N
XLogP2.97
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 17418366
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
CID 133372880
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
[5-(1-phenyltetrazol-5-yl)sulfanyl-1,2-oxazol-3-yl]methanol
CID 11414680
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 1357303
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 102818673
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 41138804

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole (CID 9108489) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole is c1ccc(-n2nnnc2Sc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole?
The InChIKey is RVGFDCZDSATYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-2-5-12(6-3-1)20-16(17-18-19-20)23-13-7-8-14-15(11-13)22-10-4-9-21-14/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole has a molecular weight of 326.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole is sourced from PubChem (CID 9108489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).