5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C14H16BrN5O2S — CID 112955285

IUPAC5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(Nc2ccccc2Br)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrN5O2S/c1-20(10-6-7-23(21,22)9-10)14-18-13(8-16-19-14)17-12-5-3-2-4-11(12)15/h2-5,8,10H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyAYHGSCTXVLHAKP-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.00
Rot. Bonds4

About 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine

5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112955285) has the molecular formula C14H16BrN5O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112955285
Molecular FormulaC14H16BrN5O2S
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(Nc2ccccc2Br)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrN5O2S/c1-20(10-6-7-23(21,22)9-10)14-18-13(8-16-19-14)17-12-5-3-2-4-11(12)15/h2-5,8,10H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyAYHGSCTXVLHAKP-UHFFFAOYSA-N
XLogP2.00
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949556
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112955285) is 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1nncc(Nc2ccccc2Br)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is AYHGSCTXVLHAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2S/c1-20(10-6-7-23(21,22)9-10)14-18-13(8-16-19-14)17-12-5-3-2-4-11(12)15/h2-5,8,10H,6-7,9H2,1H3,(H,17,18,19).
What are the key properties of 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 398.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).