5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one

C16H16N4O3S — CID 8889956

IUPAC5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(=O)n3C3CC3)ccc21
InChIInChI=1S/C16H16N4O3S/c1-19-12-5-2-9(6-10(12)7-14(19)22)13(21)8-24-16-18-17-15(23)20(16)11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,17,23)
InChIKeyQLIZLQIKANXKOO-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.40
Rot. Bonds5

About 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one

5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one (PubChem CID 8889956) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
PubChem CID8889956
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(=O)n3C3CC3)ccc21
InChIInChI=1S/C16H16N4O3S/c1-19-12-5-2-9(6-10(12)7-14(19)22)13(21)8-24-16-18-17-15(23)20(16)11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,17,23)
InChIKeyQLIZLQIKANXKOO-UHFFFAOYSA-N
XLogP1.40
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one with MolForge

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Related Compounds

4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one
CID 8554681
1-methyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-3H-indol-2-one
CID 8936118
5-[2-(2,6-dichlorophenyl)sulfanylacetyl]-1-methyl-3H-indol-2-one
CID 8575723
4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40749397
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60645545
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999661
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one
CID 8738081

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one (CID 8889956) is 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(=O)n3C3CC3)ccc21.
What is the InChIKey of 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The InChIKey is QLIZLQIKANXKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-19-12-5-2-9(6-10(12)7-14(19)22)13(21)8-24-16-18-17-15(23)20(16)11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,17,23).
What are the key properties of 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one has a molecular weight of 344.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 8889956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).