3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole

C14H17N3O3S — CID 86798713

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc3c(c2)OCCCO3)n1C
InChIInChI=1S/C14H17N3O3S/c1-10-15-16-14(17(10)2)9-21(18)11-4-5-12-13(8-11)20-7-3-6-19-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyGFBRVFJOQYXDLW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.59
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 86798713) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID86798713
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc3c(c2)OCCCO3)n1C
InChIInChI=1S/C14H17N3O3S/c1-10-15-16-14(17(10)2)9-21(18)11-4-5-12-13(8-11)20-7-3-6-19-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyGFBRVFJOQYXDLW-UHFFFAOYSA-N
XLogP1.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole (CID 86798713) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS(=O)c2ccc3c(c2)OCCCO3)n1C.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is GFBRVFJOQYXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-15-16-14(17(10)2)9-21(18)11-4-5-12-13(8-11)20-7-3-6-19-12/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 307.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 86798713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).