5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C15H15N5O3S — CID 91632463

IUPAC5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCn1cnc(S(=O)(=O)N2CCc3nc4ccccn4c(=O)c3C2)c1
InChIInChI=1S/C15H15N5O3S/c1-18-9-14(16-10-18)24(22,23)19-7-5-12-11(8-19)15(21)20-6-3-2-4-13(20)17-12/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyYWOZVLLCOPONTA-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.17
Rot. Bonds2

About 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632463) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632463
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCn1cnc(S(=O)(=O)N2CCc3nc4ccccn4c(=O)c3C2)c1
InChIInChI=1S/C15H15N5O3S/c1-18-9-14(16-10-18)24(22,23)19-7-5-12-11(8-19)15(21)20-6-3-2-4-13(20)17-12/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyYWOZVLLCOPONTA-UHFFFAOYSA-N
XLogP0.17
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632463) is 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cn1cnc(S(=O)(=O)N2CCc3nc4ccccn4c(=O)c3C2)c1.
What is the InChIKey of 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is YWOZVLLCOPONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-18-9-14(16-10-18)24(22,23)19-7-5-12-11(8-19)15(21)20-6-3-2-4-13(20)17-12/h2-4,6,9-10H,5,7-8H2,1H3.
What are the key properties of 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 345.38 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).