3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole

C22H27N3S — CID 142257378

IUPAC3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(SCc2cc(C)cc(C)c2)n1-c1cccc(C)c1
InChIInChI=1S/C22H27N3S/c1-5-6-10-21-23-24-22(25(21)20-9-7-8-16(2)14-20)26-15-19-12-17(3)11-18(4)13-19/h7-9,11-14H,5-6,10,15H2,1-4H3
InChIKeyVWDFGYIOPPQWHR-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.83
Rot. Bonds7

About 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole

3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 142257378) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID142257378
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(SCc2cc(C)cc(C)c2)n1-c1cccc(C)c1
InChIInChI=1S/C22H27N3S/c1-5-6-10-21-23-24-22(25(21)20-9-7-8-16(2)14-20)26-15-19-12-17(3)11-18(4)13-19/h7-9,11-14H,5-6,10,15H2,1-4H3
InChIKeyVWDFGYIOPPQWHR-UHFFFAOYSA-N
XLogP5.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
CID 142257279
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
5-[5-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59856133
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (CID 142257378) is 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is CCCCc1nnc(SCc2cc(C)cc(C)c2)n1-c1cccc(C)c1.
What is the InChIKey of 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is VWDFGYIOPPQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-5-6-10-21-23-24-22(25(21)20-9-7-8-16(2)14-20)26-15-19-12-17(3)11-18(4)13-19/h7-9,11-14H,5-6,10,15H2,1-4H3.
What are the key properties of 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 365.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 142257378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).