2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H17N3O4S — CID 53097410

IUPAC2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17N3O4S/c1-2-18-14(16-17-15(18)23-9-13(19)20)10-4-5-11-12(8-10)22-7-3-6-21-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyZHLYCBWVSWZBNU-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.30
Rot. Bonds5

About 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53097410) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53097410
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17N3O4S/c1-2-18-14(16-17-15(18)23-9-13(19)20)10-4-5-11-12(8-10)22-7-3-6-21-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyZHLYCBWVSWZBNU-UHFFFAOYSA-N
XLogP2.30
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
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
1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53097512
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95081124
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53097507
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7339483
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 2138959
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53097410) is 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZHLYCBWVSWZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-2-18-14(16-17-15(18)23-9-13(19)20)10-4-5-11-12(8-10)22-7-3-6-21-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 335.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53097410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).