8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene

C14H18N8 — CID 54092479

IUPAC8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene
SMILESCn1cc(C2=NNC3C4CCCCC4n4cncc4N23)nn1
InChIInChI=1S/C14H18N8/c1-20-7-10(16-19-20)14-18-17-13-9-4-2-3-5-11(9)21-8-15-6-12(21)22(13)14/h6-9,11,13,17H,2-5H2,1H3
InChIKeyZXGXEBBEFRFOEE-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.85
Rot. Bonds1

About 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene

8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene (PubChem CID 54092479) has the molecular formula C14H18N8 and a molecular weight of 298.35 g/mol. Its IUPAC name is 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene.

Molecular Properties

Compound Name8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene
PubChem CID54092479
Molecular FormulaC14H18N8
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene
SMILESCn1cc(C2=NNC3C4CCCCC4n4cncc4N23)nn1
InChIInChI=1S/C14H18N8/c1-20-7-10(16-19-20)14-18-17-13-9-4-2-3-5-11(9)21-8-15-6-12(21)22(13)14/h6-9,11,13,17H,2-5H2,1H3
InChIKeyZXGXEBBEFRFOEE-UHFFFAOYSA-N
XLogP0.85
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene?
The IUPAC name of 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene (CID 54092479) is 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene.
What is the SMILES notation for 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene?
The canonical SMILES for 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene is Cn1cc(C2=NNC3C4CCCCC4n4cncc4N23)nn1.
What is the InChIKey of 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene?
The InChIKey is ZXGXEBBEFRFOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8/c1-20-7-10(16-19-20)14-18-17-13-9-4-2-3-5-11(9)21-8-15-6-12(21)22(13)14/h6-9,11,13,17H,2-5H2,1H3.
What are the key properties of 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene?
8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene has a molecular weight of 298.35 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methyltriazol-4-yl)-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene is sourced from PubChem (CID 54092479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).