2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine

C9H6N12 — CID 91018260

IUPAC2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine
SMILESc1n[nH]nc1-c1nc(-c2cn[nH]n2)nc(-c2cn[nH]n2)n1
InChIInChI=1S/C9H6N12/c1-4(16-19-10-1)7-13-8(5-2-11-20-17-5)15-9(14-7)6-3-12-21-18-6/h1-3H,(H,10,16,19)(H,11,17,20)(H,12,18,21)
InChIKeySFDKRRKCMVWYPC-UHFFFAOYSA-N
MW282.23 g/mol
LogP-0.77
Rot. Bonds3

About 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine

2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine (PubChem CID 91018260) has the molecular formula C9H6N12 and a molecular weight of 282.23 g/mol. Its IUPAC name is 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine
PubChem CID91018260
Molecular FormulaC9H6N12
Molecular Weight282.23 g/mol
Exact Mass282.08
IUPAC Name2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine
SMILESc1n[nH]nc1-c1nc(-c2cn[nH]n2)nc(-c2cn[nH]n2)n1
InChIInChI=1S/C9H6N12/c1-4(16-19-10-1)7-13-8(5-2-11-20-17-5)15-9(14-7)6-3-12-21-18-6/h1-3H,(H,10,16,19)(H,11,17,20)(H,12,18,21)
InChIKeySFDKRRKCMVWYPC-UHFFFAOYSA-N
XLogP-0.77
TPSA163.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine (CID 91018260) is 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine is c1n[nH]nc1-c1nc(-c2cn[nH]n2)nc(-c2cn[nH]n2)n1.
What is the InChIKey of 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine?
The InChIKey is SFDKRRKCMVWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N12/c1-4(16-19-10-1)7-13-8(5-2-11-20-17-5)15-9(14-7)6-3-12-21-18-6/h1-3H,(H,10,16,19)(H,11,17,20)(H,12,18,21).
What are the key properties of 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine?
2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine has a molecular weight of 282.23 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2H-triazol-4-yl)-1,3,5-triazine is sourced from PubChem (CID 91018260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).