1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H14N4O3S — CID 2218927

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1
InChIInChI=1S/C17H14N4O3S/c1-21-16(12-4-2-3-7-18-12)19-20-17(21)25-9-13(22)11-5-6-14-15(8-11)24-10-23-14/h2-8H,9-10H2,1H3
InChIKeyHYVDQSBMIOKNJZ-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.58
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2218927) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2218927
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1
InChIInChI=1S/C17H14N4O3S/c1-21-16(12-4-2-3-7-18-12)19-20-17(21)25-9-13(22)11-5-6-14-15(8-11)24-10-23-14/h2-8H,9-10H2,1H3
InChIKeyHYVDQSBMIOKNJZ-UHFFFAOYSA-N
XLogP2.58
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2218927) is 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HYVDQSBMIOKNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-21-16(12-4-2-3-7-18-12)19-20-17(21)25-9-13(22)11-5-6-14-15(8-11)24-10-23-14/h2-8H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 354.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2218927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).