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

C23H24N6O3S — CID 135584394

IUPAC5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C23H24N6O3S/c1-4-13-33-23-26-22-24-15(3)19(21(30)25-18-8-6-5-7-14(18)2)20(28(22)27-23)16-9-11-17(12-10-16)29(31)32/h5-12,20H,4,13H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyHKJPGKCOJPLKGR-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.92
Rot. Bonds7

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

5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135584394) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135584394
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C23H24N6O3S/c1-4-13-33-23-26-22-24-15(3)19(21(30)25-18-8-6-5-7-14(18)2)20(28(22)27-23)16-9-11-17(12-10-16)29(31)32/h5-12,20H,4,13H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyHKJPGKCOJPLKGR-UHFFFAOYSA-N
XLogP4.92
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-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

Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610750
(7R)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877532
N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659993
(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877536
N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594140
N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662824
(7S)-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618900
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662854
7-[4-(dimethylamino)phenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135693767
7-(4-methoxyphenyl)-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806937
2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659992
7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660279

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135584394) is 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccccc1C)=C(C)N2.
What is the InChIKey of 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HKJPGKCOJPLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-4-13-33-23-26-22-24-15(3)19(21(30)25-18-8-6-5-7-14(18)2)20(28(22)27-23)16-9-11-17(12-10-16)29(31)32/h5-12,20H,4,13H2,1-3H3,(H,25,30)(H,24,26,27).
What are the key properties of 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135584394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).