4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C22H30N6OS — CID 134013574

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccc(-n3nc(C)cc3C)cc2)n1CC(C)C
InChIInChI=1S/C22H30N6OS/c1-15(2)14-27-20(24-25-22(27)30-5)7-6-12-23-21(29)18-8-10-19(11-9-18)28-17(4)13-16(3)26-28/h8-11,13,15H,6-7,12,14H2,1-5H3,(H,23,29)
InChIKeyUDQPSZKENRPKMI-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.82
Rot. Bonds9

About 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 134013574) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID134013574
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccc(-n3nc(C)cc3C)cc2)n1CC(C)C
InChIInChI=1S/C22H30N6OS/c1-15(2)14-27-20(24-25-22(27)30-5)7-6-12-23-21(29)18-8-10-19(11-9-18)28-17(4)13-16(3)26-28/h8-11,13,15H,6-7,12,14H2,1-5H3,(H,23,29)
InChIKeyUDQPSZKENRPKMI-UHFFFAOYSA-N
XLogP3.82
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide
CID 78810177
7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 78810182
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)benzamide
CID 26365102
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 134013574) is 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2ccc(-n3nc(C)cc3C)cc2)n1CC(C)C.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is UDQPSZKENRPKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-15(2)14-27-20(24-25-22(27)30-5)7-6-12-23-21(29)18-8-10-19(11-9-18)28-17(4)13-16(3)26-28/h8-11,13,15H,6-7,12,14H2,1-5H3,(H,23,29).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 426.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 134013574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).