5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H19N3S — CID 110226003

IUPAC5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1Cc1sccc1C
InChIInChI=1S/C16H19N3S/c1-10-5-6-20-16(10)9-19-12-3-4-15(19)13-8-17-11(2)18-14(13)7-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3
InChIKeyXYUVWJONYGFYEN-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.42
Rot. Bonds2

About 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110226003) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110226003
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1Cc1sccc1C
InChIInChI=1S/C16H19N3S/c1-10-5-6-20-16(10)9-19-12-3-4-15(19)13-8-17-11(2)18-14(13)7-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3
InChIKeyXYUVWJONYGFYEN-UHFFFAOYSA-N
XLogP3.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110226003) is 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)CC1CCC2N1Cc1sccc1C.
What is the InChIKey of 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is XYUVWJONYGFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-10-5-6-20-16(10)9-19-12-3-4-15(19)13-8-17-11(2)18-14(13)7-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3.
What are the key properties of 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 285.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110226003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).