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

C19H29N5OS — CID 78810167

IUPAC3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(N(C)C)c2)n1CC(C)C
InChIInChI=1S/C19H29N5OS/c1-14(2)13-24-17(21-22-19(24)26-5)10-7-11-20-18(25)15-8-6-9-16(12-15)23(3)4/h6,8-9,12,14H,7,10-11,13H2,1-5H3,(H,20,25)
InChIKeyJODRCFBNTKUKRW-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.08
Rot. Bonds9

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

3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 78810167) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID78810167
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(N(C)C)c2)n1CC(C)C
InChIInChI=1S/C19H29N5OS/c1-14(2)13-24-17(21-22-19(24)26-5)10-7-11-20-18(25)15-8-6-9-16(12-15)23(3)4/h6,8-9,12,14H,7,10-11,13H2,1-5H3,(H,20,25)
InChIKeyJODRCFBNTKUKRW-UHFFFAOYSA-N
XLogP3.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
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
2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 55391038
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55390931
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
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
2,5-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-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
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-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 78810167) is 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2cccc(N(C)C)c2)n1CC(C)C.
What is the InChIKey of 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is JODRCFBNTKUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-14(2)13-24-17(21-22-19(24)26-5)10-7-11-20-18(25)15-8-6-9-16(12-15)23(3)4/h6,8-9,12,14H,7,10-11,13H2,1-5H3,(H,20,25).
What are the key properties of 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 375.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 78810167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).