5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one

C12H12ClN5O2S — CID 79344854

IUPAC5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3n[nH]c(=O)n3C)c(Cl)cc21
InChIInChI=1S/C12H12ClN5O2S/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)19)21-12-17-16-11(20)18(12)2/h3-4,9,14H,1-2H3,(H,15,19)(H,16,20)
InChIKeyZFDHKPUIDFBNLQ-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.13
Rot. Bonds3

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

5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 79344854) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
PubChem CID79344854
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Name5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3n[nH]c(=O)n3C)c(Cl)cc21
InChIInChI=1S/C12H12ClN5O2S/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)19)21-12-17-16-11(20)18(12)2/h3-4,9,14H,1-2H3,(H,15,19)(H,16,20)
InChIKeyZFDHKPUIDFBNLQ-UHFFFAOYSA-N
XLogP1.13
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (CID 79344854) is 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(Sc3n[nH]c(=O)n3C)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is ZFDHKPUIDFBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)19)21-12-17-16-11(20)18(12)2/h3-4,9,14H,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 325.78 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).