3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene

C11H11N3 — CID 134912310

IUPAC3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1n[nH]nc1-2
InChIInChI=1S/C11H11N3/c1-2-6-9-8(4-1)5-3-7-10-11(9)13-14-12-10/h1-2,4,6H,3,5,7H2,(H,12,13,14)
InChIKeyLXHCNTCNOCPVAO-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.96
Rot. Bonds

About 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene

3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene (PubChem CID 134912310) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene.

Molecular Properties

Compound Name3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
PubChem CID134912310
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1n[nH]nc1-2
InChIInChI=1S/C11H11N3/c1-2-6-9-8(4-1)5-3-7-10-11(9)13-14-12-10/h1-2,4,6H,3,5,7H2,(H,12,13,14)
InChIKeyLXHCNTCNOCPVAO-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-(2-methylphenyl)-1H-1,2,3-triazole
CID 9812842
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-(2-ethylphenyl)-2H-triazole
CID 22009901
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
Fluorophenyl-triazole
CID 129892511
4-(Trifluoromethyl)-5-phenyl-1H-1,2,3-triazole
CID 100950776
5-Methyl-4-phenyltriazol-1-amine
CID 12207441
3-Selena-4,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
CID 12682367
4-Phenyl-5-(trimethylsilyl)-2H-1,2,3-triazole
CID 13029912

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The IUPAC name of 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene (CID 134912310) is 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene.
What is the SMILES notation for 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The canonical SMILES for 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene is c1ccc2c(c1)CCCc1n[nH]nc1-2.
What is the InChIKey of 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
The InChIKey is LXHCNTCNOCPVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-6-9-8(4-1)5-3-7-10-11(9)13-14-12-10/h1-2,4,6H,3,5,7H2,(H,12,13,14).
What are the key properties of 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene?
3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene has a molecular weight of 185.23 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene is sourced from PubChem (CID 134912310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).