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

C19H15ClN4O2S — CID 134065294

IUPAC5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3n[nH]c(Cc4ccccc4)n3)c(Cl)cc2N1
InChIInChI=1S/C19H15ClN4O2S/c20-14-9-15-12(8-18(26)21-15)7-13(14)16(25)10-27-19-22-17(23-24-19)6-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,21,26)(H,22,23,24)
InChIKeyPKZWBNMLMUJIKK-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.52
Rot. Bonds6

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

5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 134065294) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID134065294
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3n[nH]c(Cc4ccccc4)n3)c(Cl)cc2N1
InChIInChI=1S/C19H15ClN4O2S/c20-14-9-15-12(8-18(26)21-15)7-13(14)16(25)10-27-19-22-17(23-24-19)6-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,21,26)(H,22,23,24)
InChIKeyPKZWBNMLMUJIKK-UHFFFAOYSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one (CID 134065294) is 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)CSc3n[nH]c(Cc4ccccc4)n3)c(Cl)cc2N1.
What is the InChIKey of 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is PKZWBNMLMUJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-14-9-15-12(8-18(26)21-15)7-13(14)16(25)10-27-19-22-17(23-24-19)6-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,21,26)(H,22,23,24).
What are the key properties of 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one?
5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 398.88 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 134065294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).