N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C16H28N4OS — CID 119039603

IUPACN,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1nnc(SCCCC(=O)N(C)C)n1C1CCCC(C)C1
InChIInChI=1S/C16H28N4OS/c1-12-7-5-8-14(11-12)20-13(2)17-18-16(20)22-10-6-9-15(21)19(3)4/h12,14H,5-11H2,1-4H3
InChIKeyNQXCDHDXAWKWFJ-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.30
Rot. Bonds6

About N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 119039603) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID119039603
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1nnc(SCCCC(=O)N(C)C)n1C1CCCC(C)C1
InChIInChI=1S/C16H28N4OS/c1-12-7-5-8-14(11-12)20-13(2)17-18-16(20)22-10-6-9-15(21)19(3)4/h12,14H,5-11H2,1-4H3
InChIKeyNQXCDHDXAWKWFJ-UHFFFAOYSA-N
XLogP3.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 97245549
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 99618192
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 97245537
1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 102560774
(2R)-1-[[5-methyl-4-[(1S,3R)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-3-pyrazol-1-ylpropan-2-ol
CID 124614406
3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 166186305
2-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7817255
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide
CID 8723194
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8723217
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17407372
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
CID 55400077

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 119039603) is N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1nnc(SCCCC(=O)N(C)C)n1C1CCCC(C)C1.
What is the InChIKey of N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is NQXCDHDXAWKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-12-7-5-8-14(11-12)20-13(2)17-18-16(20)22-10-6-9-15(21)19(3)4/h12,14H,5-11H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 324.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 119039603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).