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

C20H18N6O3 — CID 4581141

IUPAC5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
InChIInChI=1S/C20H18N6O3/c1-12-3-7-15(8-4-12)24-19(27)17-13(2)23-20-21-11-22-25(20)18(17)14-5-9-16(10-6-14)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyFADNSWIRSAZJLU-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.42
Rot. Bonds4

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

5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4581141) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4581141
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
InChIInChI=1S/C20H18N6O3/c1-12-3-7-15(8-4-12)24-19(27)17-13(2)23-20-21-11-22-25(20)18(17)14-5-9-16(10-6-14)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyFADNSWIRSAZJLU-UHFFFAOYSA-N
XLogP3.42
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.42
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'}

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Related Compounds

5-Methyl-7-(2-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792755
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
3-(4-anilinophenyl)-N,2,2-trimethyl-3-(1,2,4-triazol-1-yl)propanamide
CID 71461338
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 162673839
N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410496
7-(4-(Diethylamino)phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410504
N-(2,4-dimethylphenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135510957
3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979938
1-[4-[2-(4-Nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
CID 72376196
[4-(4-Methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone
CID 163368252

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4581141) is 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1.
What is the InChIKey of 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FADNSWIRSAZJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-12-3-7-15(8-4-12)24-19(27)17-13(2)23-20-21-11-22-25(20)18(17)14-5-9-16(10-6-14)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23).
What are the key properties of 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).