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

C25H19ClN4O3S — CID 134065248

IUPAC6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)n1-c1ccccc1
InChIInChI=1S/C25H19ClN4O3S/c1-33-22-10-6-5-9-17(22)24-28-29-25(30(24)16-7-3-2-4-8-16)34-14-21(31)18-11-15-12-23(32)27-20(15)13-19(18)26/h2-11,13H,12,14H2,1H3,(H,27,32)
InChIKeyADMKYFDMFHJJSX-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.07
Rot. Bonds7

About 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one

6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 134065248) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID134065248
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC Name6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)n1-c1ccccc1
InChIInChI=1S/C25H19ClN4O3S/c1-33-22-10-6-5-9-17(22)24-28-29-25(30(24)16-7-3-2-4-8-16)34-14-21(31)18-11-15-12-23(32)27-20(15)13-19(18)26/h2-11,13H,12,14H2,1H3,(H,27,32)
InChIKeyADMKYFDMFHJJSX-UHFFFAOYSA-N
XLogP5.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41170698
(4R)-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41170697
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4819807
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one
CID 134065294
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30688864
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4852759

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 134065248) is 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is COc1ccccc1-c1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)n1-c1ccccc1.
What is the InChIKey of 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is ADMKYFDMFHJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c1-33-22-10-6-5-9-17(22)24-28-29-25(30(24)16-7-3-2-4-8-16)34-14-21(31)18-11-15-12-23(32)27-20(15)13-19(18)26/h2-11,13H,12,14H2,1H3,(H,27,32).
What are the key properties of 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 490.97 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 134065248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).