2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide

C19H18ClN5O2S — CID 135690597

IUPAC2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2ccccc2N)c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O2S/c1-11(12-5-4-6-13(20)9-12)22-16(26)10-28-19-23-18(27)17(24-25-19)14-7-2-3-8-15(14)21/h2-9,11H,10,21H2,1H3,(H,22,26)(H,23,25,27)/t11-/m0/s1
InChIKeyUOXFALXPMCWANQ-NSHDSACASA-N
MW415.91 g/mol
LogP3.04
Rot. Bonds6

About 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 135690597) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
PubChem CID135690597
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2ccccc2N)c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O2S/c1-11(12-5-4-6-13(20)9-12)22-16(26)10-28-19-23-18(27)17(24-25-19)14-7-2-3-8-15(14)21/h2-9,11H,10,21H2,1H3,(H,22,26)(H,23,25,27)/t11-/m0/s1
InChIKeyUOXFALXPMCWANQ-NSHDSACASA-N
XLogP3.04
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144287
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135540707
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 135690600
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737918
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467431
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide (CID 135690597) is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide is C[C@H](NC(=O)CSc1nnc(-c2ccccc2N)c(=O)[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is UOXFALXPMCWANQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-11(12-5-4-6-13(20)9-12)22-16(26)10-28-19-23-18(27)17(24-25-19)14-7-2-3-8-15(14)21/h2-9,11H,10,21H2,1H3,(H,22,26)(H,23,25,27)/t11-/m0/s1.
What are the key properties of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide?
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 415.91 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 135690597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).