1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine

C14H15N6O2+ — CID 10851604

IUPAC1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine
SMILESCc1cc2n(C)nc(Nc3ccc([N+](=O)[O-])cc3)[n+]2c(C)n1
InChIInChI=1S/C14H15N6O2/c1-9-8-13-18(3)17-14(19(13)10(2)15-9)16-11-4-6-12(7-5-11)20(21)22/h4-8H,1-3H3,(H,16,17)/q+1
InChIKeyZFZPZJGQYBVMOW-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.82
Rot. Bonds3

About 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine

1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine (PubChem CID 10851604) has the molecular formula C14H15N6O2+ and a molecular weight of 299.31 g/mol. Its IUPAC name is 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine.

Molecular Properties

Compound Name1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine
PubChem CID10851604
Molecular FormulaC14H15N6O2+
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine
SMILESCc1cc2n(C)nc(Nc3ccc([N+](=O)[O-])cc3)[n+]2c(C)n1
InChIInChI=1S/C14H15N6O2/c1-9-8-13-18(3)17-14(19(13)10(2)15-9)16-11-4-6-12(7-5-11)20(21)22/h4-8H,1-3H3,(H,16,17)/q+1
InChIKeyZFZPZJGQYBVMOW-UHFFFAOYSA-N
XLogP1.82
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine?
The IUPAC name of 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine (CID 10851604) is 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine.
What is the SMILES notation for 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine?
The canonical SMILES for 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine is Cc1cc2n(C)nc(Nc3ccc([N+](=O)[O-])cc3)[n+]2c(C)n1.
What is the InChIKey of 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine?
The InChIKey is ZFZPZJGQYBVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N6O2/c1-9-8-13-18(3)17-14(19(13)10(2)15-9)16-11-4-6-12(7-5-11)20(21)22/h4-8H,1-3H3,(H,16,17)/q+1.
What are the key properties of 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine?
1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine has a molecular weight of 299.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-trimethyl-N-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-amine is sourced from PubChem (CID 10851604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).