5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

C9H11N5 — CID 170342255

IUPAC5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCc1nnc2c3c(cnn12)NCCC3
InChIInChI=1S/C9H11N5/c1-6-12-13-9-7-3-2-4-10-8(7)5-11-14(6)9/h5,10H,2-4H2,1H3
InChIKeyVTSMDFQJXSLBJK-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.79
Rot. Bonds

About 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 170342255) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
PubChem CID170342255
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCc1nnc2c3c(cnn12)NCCC3
InChIInChI=1S/C9H11N5/c1-6-12-13-9-7-3-2-4-10-8(7)5-11-14(6)9/h5,10H,2-4H2,1H3
InChIKeyVTSMDFQJXSLBJK-UHFFFAOYSA-N
XLogP0.79
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The IUPAC name of 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 170342255) is 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.
What is the SMILES notation for 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The canonical SMILES for 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is Cc1nnc2c3c(cnn12)NCCC3.
What is the InChIKey of 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The InChIKey is VTSMDFQJXSLBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-6-12-13-9-7-3-2-4-10-8(7)5-11-14(6)9/h5,10H,2-4H2,1H3.
What are the key properties of 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 189.22 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 170342255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).