1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H14N4O3S — CID 162652112

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O3S/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-25-17-19-16(20-21-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2,(H,19,20,21)
InChIKeyRRGZGEZRNLPEPN-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.61
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162652112) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162652112
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O3S/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-25-17-19-16(20-21-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2,(H,19,20,21)
InChIKeyRRGZGEZRNLPEPN-UHFFFAOYSA-N
XLogP2.61
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2084536
1-(1,3-benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2218927
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2243196
1-(3,4-Dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2107101
1-[4-Methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2423682
3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide
CID 9464584
1-[4-Ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 2111974
1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715398
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7556357
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162655500
1-(3,4-Dimethoxyphenyl)-2-{[4-(4-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethanone
CID 1387570
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-1-(4-methoxyphenyl)ethanone
CID 1389340

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162652112) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RRGZGEZRNLPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-25-17-19-16(20-21-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2,(H,19,20,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 354.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162652112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).