3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

C13H14N4 — CID 102548848

IUPAC3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESc1cc(-c2n[nH]c3c2C2CCC(C3)N2)ccn1
InChIInChI=1S/C13H14N4/c1-2-10-12-11(7-9(1)15-10)16-17-13(12)8-3-5-14-6-4-8/h3-6,9-10,15H,1-2,7H2,(H,16,17)
InChIKeyXYZDUXHRURFAGI-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.82
Rot. Bonds1

About 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 102548848) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID102548848
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESc1cc(-c2n[nH]c3c2C2CCC(C3)N2)ccn1
InChIInChI=1S/C13H14N4/c1-2-10-12-11(7-9(1)15-10)16-17-13(12)8-3-5-14-6-4-8/h3-6,9-10,15H,1-2,7H2,(H,16,17)
InChIKeyXYZDUXHRURFAGI-UHFFFAOYSA-N
XLogP1.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
CID 102548839
4-[5-cyclopropyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22262543
4-[3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-pyrazol-4-yl]pyridine
CID 22037247
5-cyclopropyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde
CID 121212213
[(4-chloro-1-ethylpyrazol-3-yl)amino]-(3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-indazol-5-yl)methanol
CID 123228336
4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 22953866
ethane;4-(3-phenyl-5-piperidin-4-yl-1H-pyrazol-4-yl)pyridine
CID 91131367
4-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-amine
CID 22037336
4-[3-(4-fluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridine
CID 59041044
4-(5-piperidin-4-yl-3-thiophen-3-yl-1H-pyrazol-4-yl)pyridine
CID 22953836
4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole
CID 66489574
5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 83532093

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 102548848) is 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is c1cc(-c2n[nH]c3c2C2CCC(C3)N2)ccn1.
What is the InChIKey of 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is XYZDUXHRURFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-10-12-11(7-9(1)15-10)16-17-13(12)8-3-5-14-6-4-8/h3-6,9-10,15H,1-2,7H2,(H,16,17).
What are the key properties of 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 226.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 102548848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).