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

C17H20N4OS — CID 3215002

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(C2CC2)n1C
InChIInChI=1S/C17H20N4OS/c1-11-9-13-5-3-4-6-14(13)21(11)15(22)10-23-17-19-18-16(20(17)2)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZJDGCTWUSKQMDB-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.76
Rot. Bonds4

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

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3215002) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3215002
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(C2CC2)n1C
InChIInChI=1S/C17H20N4OS/c1-11-9-13-5-3-4-6-14(13)21(11)15(22)10-23-17-19-18-16(20(17)2)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZJDGCTWUSKQMDB-UHFFFAOYSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3215002) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1nnc(C2CC2)n1C.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is ZJDGCTWUSKQMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-9-13-5-3-4-6-14(13)21(11)15(22)10-23-17-19-18-16(20(17)2)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 328.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3215002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).