N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C16H16N6O3 — CID 134430994

IUPACN,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1nc2nc(C(=O)N(C)C)cc(C)n2n1
InChIInChI=1S/C16H16N6O3/c1-9-7-11(22(24)25)5-6-12(9)14-18-16-17-13(15(23)20(3)4)8-10(2)21(16)19-14/h5-8H,1-4H3
InChIKeyPQBMCTRARFMVCU-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.02
Rot. Bonds3

About N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 134430994) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID134430994
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1nc2nc(C(=O)N(C)C)cc(C)n2n1
InChIInChI=1S/C16H16N6O3/c1-9-7-11(22(24)25)5-6-12(9)14-18-16-17-13(15(23)20(3)4)8-10(2)21(16)19-14/h5-8H,1-4H3
InChIKeyPQBMCTRARFMVCU-UHFFFAOYSA-N
XLogP2.02
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 134430994) is N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is Cc1cc([N+](=O)[O-])ccc1-c1nc2nc(C(=O)N(C)C)cc(C)n2n1.
What is the InChIKey of N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is PQBMCTRARFMVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-9-7-11(22(24)25)5-6-12(9)14-18-16-17-13(15(23)20(3)4)8-10(2)21(16)19-14/h5-8H,1-4H3.
What are the key properties of N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 134430994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).