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

C15H17N5OS — CID 92567636

IUPAC12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C15H17N5OS/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19/h3,7-8,10H,2,4-6,9H2,1H3
InChIKeyARKWVZYCJNFFEH-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.25
Rot. Bonds2

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

12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 92567636) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 12-[(3-methylimidazol-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-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92567636
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C15H17N5OS/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19/h3,7-8,10H,2,4-6,9H2,1H3
InChIKeyARKWVZYCJNFFEH-UHFFFAOYSA-N
XLogP1.25
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(3-methylimidazol-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-methylimidazol-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-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92567636) is 12-[(3-methylimidazol-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-methylimidazol-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-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1.
What is the InChIKey of 12-[(3-methylimidazol-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 ARKWVZYCJNFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19/h3,7-8,10H,2,4-6,9H2,1H3.
What are the key properties of 12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
12-[(3-methylimidazol-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 315.40 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-methylimidazol-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 92567636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).