5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide

C18H26N4OS — CID 11772375

IUPAC5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C18H26N4OS/c1-5-6-7-8-13-24-17-19-16(15-11-9-14(2)10-12-15)20-22(17)18(23)21(3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyWNOVRIVBMAIXOK-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.46
Rot. Bonds7

About 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide

5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide (PubChem CID 11772375) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide
PubChem CID11772375
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C18H26N4OS/c1-5-6-7-8-13-24-17-19-16(15-11-9-14(2)10-12-15)20-22(17)18(23)21(3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyWNOVRIVBMAIXOK-UHFFFAOYSA-N
XLogP4.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
5-Methylsulfanyl-3-naphthalen-2-yl-[1,2,4]triazole-1-carboxylic acid dimethylamide
CID 11232205

Frequently Asked Questions

What is the IUPAC name of 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide (CID 11772375) is 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide is CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C.
What is the InChIKey of 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is WNOVRIVBMAIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-6-7-8-13-24-17-19-16(15-11-9-14(2)10-12-15)20-22(17)18(23)21(3)4/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide?
5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfanyl-N,N-dimethyl-3-(4-methylphenyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11772375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).