4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H9N9O — CID 17036663

IUPAC4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1-n1cnnc1
InChIInChI=1S/C15H9N9O/c25-14-11-7-17-15-20-13(10-2-1-4-16-6-10)21-24(15)12(11)3-5-23(14)22-8-18-19-9-22/h1-9H
InChIKeyQPWXOOKJMKHDBT-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.40
Rot. Bonds2

About 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 17036663) has the molecular formula C15H9N9O and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID17036663
Molecular FormulaC15H9N9O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1-n1cnnc1
InChIInChI=1S/C15H9N9O/c25-14-11-7-17-15-20-13(10-2-1-4-16-6-10)21-24(15)12(11)3-5-23(14)22-8-18-19-9-22/h1-9H
InChIKeyQPWXOOKJMKHDBT-UHFFFAOYSA-N
XLogP0.40
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 17036663) is 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1-n1cnnc1.
What is the InChIKey of 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is QPWXOOKJMKHDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N9O/c25-14-11-7-17-15-20-13(10-2-1-4-16-6-10)21-24(15)12(11)3-5-23(14)22-8-18-19-9-22/h1-9H.
What are the key properties of 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 331.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-11-(1,2,4-triazol-4-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 17036663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).