N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C21H24N4OS — CID 46666590

IUPACN-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nncn1-c1ccc(C)cc1C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-4-19(20(26)22-13-17-8-6-5-7-9-17)27-21-24-23-14-25(21)18-11-10-15(2)12-16(18)3/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)
InChIKeyXBSKNVAIOATZEK-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.07
Rot. Bonds7

About N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 46666590) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID46666590
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nncn1-c1ccc(C)cc1C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-4-19(20(26)22-13-17-8-6-5-7-9-17)27-21-24-23-14-25(21)18-11-10-15(2)12-16(18)3/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)
InChIKeyXBSKNVAIOATZEK-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516
N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide
CID 46658757
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 46683933
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 46666590) is N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nncn1-c1ccc(C)cc1C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is XBSKNVAIOATZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-4-19(20(26)22-13-17-8-6-5-7-9-17)27-21-24-23-14-25(21)18-11-10-15(2)12-16(18)3/h5-12,14,19H,4,13H2,1-3H3,(H,22,26).
What are the key properties of N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 380.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 46666590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).