1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H19N5O2S — CID 650725

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21
InChIInChI=1S/C22H19N5O2S/c28-20(26-11-9-16-5-1-2-8-19(16)26)15-30-22-25-24-21(17-6-3-10-23-13-17)27(22)14-18-7-4-12-29-18/h1-8,10,12-13H,9,11,14-15H2
InChIKeyTZAQRNSDGYTCJU-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.66
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 650725) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID650725
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21
InChIInChI=1S/C22H19N5O2S/c28-20(26-11-9-16-5-1-2-8-19(16)26)15-30-22-25-24-21(17-6-3-10-23-13-17)27(22)14-18-7-4-12-29-18/h1-8,10,12-13H,9,11,14-15H2
InChIKeyTZAQRNSDGYTCJU-UHFFFAOYSA-N
XLogP3.66
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 650725) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is TZAQRNSDGYTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-20(26-11-9-16-5-1-2-8-19(16)26)15-30-22-25-24-21(17-6-3-10-23-13-17)27(22)14-18-7-4-12-29-18/h1-8,10,12-13H,9,11,14-15H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 650725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).