(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone

C17H14N7O+ — CID 13116213

IUPAC(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)nnc2nn(-c3ccccc3)c(N)[n+]12
InChIInChI=1S/C17H13N7O/c18-15-13(14(25)11-7-3-1-4-8-11)20-21-17-22-24(16(19)23(15)17)12-9-5-2-6-10-12/h1-10,19H,(H2,18,21,22,25)/p+1
InChIKeyLMZHYNKHKMXNEN-UHFFFAOYSA-O
MW332.35 g/mol
LogP0.80
Rot. Bonds3

About (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone

(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone (PubChem CID 13116213) has the molecular formula C17H14N7O+ and a molecular weight of 332.35 g/mol. Its IUPAC name is (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone
PubChem CID13116213
Molecular FormulaC17H14N7O+
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)nnc2nn(-c3ccccc3)c(N)[n+]12
InChIInChI=1S/C17H13N7O/c18-15-13(14(25)11-7-3-1-4-8-11)20-21-17-22-24(16(19)23(15)17)12-9-5-2-6-10-12/h1-10,19H,(H2,18,21,22,25)/p+1
InChIKeyLMZHYNKHKMXNEN-UHFFFAOYSA-O
XLogP0.80
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone?
The IUPAC name of (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone (CID 13116213) is (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone.
What is the SMILES notation for (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone?
The canonical SMILES for (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone is Nc1c(C(=O)c2ccccc2)nnc2nn(-c3ccccc3)c(N)[n+]12.
What is the InChIKey of (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone?
The InChIKey is LMZHYNKHKMXNEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13N7O/c18-15-13(14(25)11-7-3-1-4-8-11)20-21-17-22-24(16(19)23(15)17)12-9-5-2-6-10-12/h1-10,19H,(H2,18,21,22,25)/p+1.
What are the key properties of (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone?
(3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone has a molecular weight of 332.35 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-2-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazin-4-ium-6-yl)-phenylmethanone is sourced from PubChem (CID 13116213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).