3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine

C15H14N4O2S2 — CID 167635192

IUPAC3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2nncc(NCc3cccs3)n2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-23(20,21)13-6-4-11(5-7-13)15-18-14(10-17-19-15)16-9-12-3-2-8-22-12/h2-8,10H,9H2,1H3,(H,16,18,19)
InChIKeyJKOKHTCZUDIXGQ-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.62
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine

3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine (PubChem CID 167635192) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
PubChem CID167635192
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2nncc(NCc3cccs3)n2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-23(20,21)13-6-4-11(5-7-13)15-18-14(10-17-19-15)16-9-12-3-2-8-22-12/h2-8,10H,9H2,1H3,(H,16,18,19)
InChIKeyJKOKHTCZUDIXGQ-UHFFFAOYSA-N
XLogP2.62
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-6-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 167018958
3-(methoxymethyl)-6-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 167581803
2-(4-methylsulfonylphenyl)-6-(2-thiophen-2-ylethyl)pyrazine
CID 167542082
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
CID 3660565
6-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrazin-2-amine
CID 167562711
6-N-methyl-2-N-(thiophen-2-ylmethyl)pyrazine-2,6-diamine
CID 80771921
1-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43182189
6-hydrazinyl-N-(thiophen-2-ylmethyl)pyrazin-2-amine
CID 80942638
5-methyl-N-[(4-methylsulfonylphenyl)methyl]pyridazin-3-amine
CID 106549687
2-bromo-6-methylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 122156143
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
N-benzyl-5-methoxy-6-(4-methylsulfonylphenyl)pyrazin-2-amine;2-(4-methylsulfonylphenyl)-6-phenylmethoxypyrazine;2-(4-methylsulfonylphenyl)-6-[[(2S)-thiolan-2-yl]methoxy]pyrazine;6-(4-methylsulfonylphenyl)-N-[[(2S)-thiolan-2-yl]methyl]pyrazin-2-amine;6-(4-methylsulfonylphenyl)-N-[(1R)-1-thiophen-2-ylethyl]pyrazin-2-amine;5-(4-methylsulfonylphenyl)-3-(thiophen-2-ylmethylamino)pyrazine-2-carbonitrile;5-(4-methylsulfonylphenyl)-3-N-(thiophen-2-ylmethyl)pyrazine-2,3-diamine;3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
CID 167635191

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine (CID 167635192) is 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine is CS(=O)(=O)c1ccc(-c2nncc(NCc3cccs3)n2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The InChIKey is JKOKHTCZUDIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-23(20,21)13-6-4-11(5-7-13)15-18-14(10-17-19-15)16-9-12-3-2-8-22-12/h2-8,10H,9H2,1H3,(H,16,18,19).
What are the key properties of 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine has a molecular weight of 346.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 167635192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).