1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide

C12H12N4O — CID 172812311

IUPAC1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CN3C=CC=CN2C3)C=C1
InChIInChI=1S/C12H12N4O/c13-12(17)10-3-4-11-8-14-5-1-2-6-15(9-14)16(11)7-10/h1-8H,9H2,(H2,13,17)
InChIKeySIRIKPMFVNPMPI-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.60
Rot. Bonds1

About 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide

1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide (PubChem CID 172812311) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide.

Molecular Properties

Compound Name1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide
PubChem CID172812311
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CN3C=CC=CN2C3)C=C1
InChIInChI=1S/C12H12N4O/c13-12(17)10-3-4-11-8-14-5-1-2-6-15(9-14)16(11)7-10/h1-8H,9H2,(H2,13,17)
InChIKeySIRIKPMFVNPMPI-UHFFFAOYSA-N
XLogP0.60
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide?
The IUPAC name of 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide (CID 172812311) is 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide.
What is the SMILES notation for 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide?
The canonical SMILES for 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide is NC(=O)C1=CN2C(=CN3C=CC=CN2C3)C=C1.
What is the InChIKey of 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide?
The InChIKey is SIRIKPMFVNPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-12(17)10-3-4-11-8-14-5-1-2-6-15(9-14)16(11)7-10/h1-8H,9H2,(H2,13,17).
What are the key properties of 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide?
1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide has a molecular weight of 228.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide is sourced from PubChem (CID 172812311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).