1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone

C15H17N5O3S — CID 112954905

IUPAC1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C15H17N5O3S/c1-10(21)11-3-2-4-12(7-11)18-15-19-14(8-16-20-15)17-13-5-6-24(22,23)9-13/h2-4,7-8,13H,5-6,9H2,1H3,(H2,17,18,19,20)
InChIKeyHQHIXGCUPIDIMF-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.42
Rot. Bonds5

About 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone

1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112954905) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112954905
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C15H17N5O3S/c1-10(21)11-3-2-4-12(7-11)18-15-19-14(8-16-20-15)17-13-5-6-24(22,23)9-13/h2-4,7-8,13H,5-6,9H2,1H3,(H2,17,18,19,20)
InChIKeyHQHIXGCUPIDIMF-UHFFFAOYSA-N
XLogP1.42
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159393
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112954905) is 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is HQHIXGCUPIDIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-10(21)11-3-2-4-12(7-11)18-15-19-14(8-16-20-15)17-13-5-6-24(22,23)9-13/h2-4,7-8,13H,5-6,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 347.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).