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

C16H19N5O3S — CID 112955274

IUPAC1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H19N5O3S/c1-11(22)12-4-3-5-13(8-12)18-15-9-17-20-16(19-15)21(2)14-6-7-25(23,24)10-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19,20)
InChIKeyZFQFAPNPTQQKHZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.44
Rot. Bonds5

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

1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112955274) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112955274
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H19N5O3S/c1-11(22)12-4-3-5-13(8-12)18-15-9-17-20-16(19-15)21(2)14-6-7-25(23,24)10-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19,20)
InChIKeyZFQFAPNPTQQKHZ-UHFFFAOYSA-N
XLogP1.44
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109352004
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112955274) is 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cnnc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is ZFQFAPNPTQQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11(22)12-4-3-5-13(8-12)18-15-9-17-20-16(19-15)21(2)14-6-7-25(23,24)10-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 361.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112955274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).