5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole

C14H17N3O3S — CID 129403233

IUPAC5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(C[S@](=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)9-21(18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16,17)/t21-/m0/s1
InChIKeyAVAQAPNRQYZKEO-NRFANRHFSA-N
MW307.38 g/mol
LogP1.84
Rot. Bonds4

About 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole

5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole (PubChem CID 129403233) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
PubChem CID129403233
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(C[S@](=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)9-21(18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16,17)/t21-/m0/s1
InChIKeyAVAQAPNRQYZKEO-NRFANRHFSA-N
XLogP1.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
CID 79491780
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448

Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole (CID 129403233) is 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(C[S@](=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole?
The InChIKey is AVAQAPNRQYZKEO-NRFANRHFSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-13-15-14(17-16-13)9-21(18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16,17)/t21-/m0/s1.
What are the key properties of 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole?
5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole has a molecular weight of 307.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 129403233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).