N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20N6O3 — CID 135510957

IUPACN-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
InChIInChI=1S/C21H20N6O3/c1-12-4-9-17(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-5-7-16(8-6-15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24)
InChIKeyVIOQMHFXBBUGIL-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.73
Rot. Bonds4

About N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135510957) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135510957
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
InChIInChI=1S/C21H20N6O3/c1-12-4-9-17(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-5-7-16(8-6-15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24)
InChIKeyVIOQMHFXBBUGIL-UHFFFAOYSA-N
XLogP3.73
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
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'}

Analyze N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135510957) is N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VIOQMHFXBBUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12-4-9-17(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-5-7-16(8-6-15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135510957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).