5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

C21H18N4O2S — CID 8852746

IUPAC5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc2N1
InChIInChI=1S/C21H18N4O2S/c26-18(14-8-9-17-15(10-14)11-19(27)22-17)12-28-21-24-23-20(13-6-7-13)25(21)16-4-2-1-3-5-16/h1-5,8-10,13H,6-7,11-12H2,(H,22,27)
InChIKeyBTYVJZHOHDXNMZ-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.61
Rot. Bonds6

About 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 8852746) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID8852746
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc2N1
InChIInChI=1S/C21H18N4O2S/c26-18(14-8-9-17-15(10-14)11-19(27)22-17)12-28-21-24-23-20(13-6-7-13)25(21)16-4-2-1-3-5-16/h1-5,8-10,13H,6-7,11-12H2,(H,22,27)
InChIKeyBTYVJZHOHDXNMZ-UHFFFAOYSA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 8852746) is 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc2N1.
What is the InChIKey of 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is BTYVJZHOHDXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-18(14-8-9-17-15(10-14)11-19(27)22-17)12-28-21-24-23-20(13-6-7-13)25(21)16-4-2-1-3-5-16/h1-5,8-10,13H,6-7,11-12H2,(H,22,27).
What are the key properties of 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 390.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 8852746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).