6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

C19H19N5O2S — CID 35755460

IUPAC6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCC(=O)c1ccc(Nc2nnc(SCc3cccc(C)c3)n(N)c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-4-3-5-14(10-12)11-27-19-23-22-17(18(26)24(19)20)21-16-8-6-15(7-9-16)13(2)25/h3-10H,11,20H2,1-2H3,(H,21,22)
InChIKeyITLAVROYHDGCMU-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.90
Rot. Bonds6

About 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 35755460) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID35755460
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCC(=O)c1ccc(Nc2nnc(SCc3cccc(C)c3)n(N)c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-4-3-5-14(10-12)11-27-19-23-22-17(18(26)24(19)20)21-16-8-6-15(7-9-16)13(2)25/h3-10H,11,20H2,1-2H3,(H,21,22)
InChIKeyITLAVROYHDGCMU-UHFFFAOYSA-N
XLogP2.90
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755067
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387856
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 35755460) is 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is CC(=O)c1ccc(Nc2nnc(SCc3cccc(C)c3)n(N)c2=O)cc1.
What is the InChIKey of 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is ITLAVROYHDGCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-4-3-5-14(10-12)11-27-19-23-22-17(18(26)24(19)20)21-16-8-6-15(7-9-16)13(2)25/h3-10H,11,20H2,1-2H3,(H,21,22).
What are the key properties of 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 381.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 35755460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).