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

C16H20N4OS — CID 1451349

IUPAC1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C16H20N4OS/c1-11(2)15-17-18-16(19(15)3)22-10-14(21)20-9-8-12-6-4-5-7-13(12)20/h4-7,11H,8-10H2,1-3H3
InChIKeyITMXEBHWQZRJHO-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.62
Rot. Bonds4

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

1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1451349) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1451349
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C16H20N4OS/c1-11(2)15-17-18-16(19(15)3)22-10-14(21)20-9-8-12-6-4-5-7-13(12)20/h4-7,11H,8-10H2,1-3H3
InChIKeyITMXEBHWQZRJHO-UHFFFAOYSA-N
XLogP2.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1451349) is 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ITMXEBHWQZRJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11(2)15-17-18-16(19(15)3)22-10-14(21)20-9-8-12-6-4-5-7-13(12)20/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1451349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).