1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C9H10N4 — CID 122538410

IUPAC1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESc1cnn2c3c(nc2c1)CCNC3
InChIInChI=1S/C9H10N4/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1/h1-2,4,10H,3,5-6H2
InChIKeyATJULVSGBWMCRJ-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.38
Rot. Bonds

About 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122538410) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122538410
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESc1cnn2c3c(nc2c1)CCNC3
InChIInChI=1S/C9H10N4/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1/h1-2,4,10H,3,5-6H2
InChIKeyATJULVSGBWMCRJ-UHFFFAOYSA-N
XLogP0.38
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122538410) is 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is c1cnn2c3c(nc2c1)CCNC3.
What is the InChIKey of 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is ATJULVSGBWMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1/h1-2,4,10H,3,5-6H2.
What are the key properties of 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 174.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122538410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).