5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene

C13H9N3O2S — CID 67481414

IUPAC5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene
SMILESCS(=O)(=O)c1ccc(-c2ccc3c4nc2n3n4)cc1
InChIInChI=1S/C13H9N3O2S/c1-19(17,18)9-4-2-8(3-5-9)10-6-7-11-12-14-13(10)16(11)15-12/h2-7H,1H3
InChIKeyMQCFPDXVBZMRRL-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.83
Rot. Bonds2

About 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene

5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene (PubChem CID 67481414) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene
PubChem CID67481414
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene
SMILESCS(=O)(=O)c1ccc(-c2ccc3c4nc2n3n4)cc1
InChIInChI=1S/C13H9N3O2S/c1-19(17,18)9-4-2-8(3-5-9)10-6-7-11-12-14-13(10)16(11)15-12/h2-7H,1H3
InChIKeyMQCFPDXVBZMRRL-UHFFFAOYSA-N
XLogP1.83
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
2-methyl-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181944
1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 19355257
8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
CID 139346299
3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole
CID 166449786
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
1,2-bis(3-methoxyphenyl)-1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 68796293
[1-ethyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]methanamine
CID 84761660
2-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
CID 87120025
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
8-(4-methylsulfonylphenyl)-2-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59612354
3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224225

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene?
The IUPAC name of 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene (CID 67481414) is 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene is CS(=O)(=O)c1ccc(-c2ccc3c4nc2n3n4)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene?
The InChIKey is MQCFPDXVBZMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c1-19(17,18)9-4-2-8(3-5-9)10-6-7-11-12-14-13(10)16(11)15-12/h2-7H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene?
5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene has a molecular weight of 271.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-1,7,9-triazatricyclo[4.3.0.02,8]nona-2,4,6,8-tetraene is sourced from PubChem (CID 67481414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).