4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene

C13H18N6 — CID 167862794

IUPAC4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene
SMILESCn1cc(-c2nnc3n2CC2CCCC(C3)C2)nn1
InChIInChI=1S/C13H18N6/c1-18-8-11(14-17-18)13-16-15-12-6-9-3-2-4-10(5-9)7-19(12)13/h8-10H,2-7H2,1H3
InChIKeyABDONLGOFCTKRC-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.44
Rot. Bonds1

About 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene

4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene (PubChem CID 167862794) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene
PubChem CID167862794
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene
SMILESCn1cc(-c2nnc3n2CC2CCCC(C3)C2)nn1
InChIInChI=1S/C13H18N6/c1-18-8-11(14-17-18)13-16-15-12-6-9-3-2-4-10(5-9)7-19(12)13/h8-10H,2-7H2,1H3
InChIKeyABDONLGOFCTKRC-UHFFFAOYSA-N
XLogP1.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene?
The IUPAC name of 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene (CID 167862794) is 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene?
The canonical SMILES for 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene is Cn1cc(-c2nnc3n2CC2CCCC(C3)C2)nn1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene?
The InChIKey is ABDONLGOFCTKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-18-8-11(14-17-18)13-16-15-12-6-9-3-2-4-10(5-9)7-19(12)13/h8-10H,2-7H2,1H3.
What are the key properties of 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene?
4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene has a molecular weight of 258.33 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene is sourced from PubChem (CID 167862794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).