12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C16H19N5OS — CID 92604733

IUPAC12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCCn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C16H19N5OS/c1-2-20-11-17-9-12(20)10-19-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-19/h4,8-9,11H,2-3,5-7,10H2,1H3
InChIKeyRAVMHGILMCLADJ-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.73
Rot. Bonds3

About 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 92604733) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92604733
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCCn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C16H19N5OS/c1-2-20-11-17-9-12(20)10-19-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-19/h4,8-9,11H,2-3,5-7,10H2,1H3
InChIKeyRAVMHGILMCLADJ-UHFFFAOYSA-N
XLogP1.73
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92604733) is 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is CCn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1.
What is the InChIKey of 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is RAVMHGILMCLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-2-20-11-17-9-12(20)10-19-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-19/h4,8-9,11H,2-3,5-7,10H2,1H3.
What are the key properties of 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 329.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 92604733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).