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

C18H26N4OS — CID 78810172

IUPAC3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(C)c2)n1CC(C)C
InChIInChI=1S/C18H26N4OS/c1-13(2)12-22-16(20-21-18(22)24-4)9-6-10-19-17(23)15-8-5-7-14(3)11-15/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,19,23)
InChIKeyQRCPJDKCTOZFRD-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.33
Rot. Bonds8

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

3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 78810172) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID78810172
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(C)c2)n1CC(C)C
InChIInChI=1S/C18H26N4OS/c1-13(2)12-22-16(20-21-18(22)24-4)9-6-10-19-17(23)15-8-5-7-14(3)11-15/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,19,23)
InChIKeyQRCPJDKCTOZFRD-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide
CID 78810177
2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 55391038
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
CID 78810279
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 78810172) is 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2cccc(C)c2)n1CC(C)C.
What is the InChIKey of 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is QRCPJDKCTOZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13(2)12-22-16(20-21-18(22)24-4)9-6-10-19-17(23)15-8-5-7-14(3)11-15/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,19,23).
What are the key properties of 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 346.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 78810172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).