3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide

C22H25ClN4OS — CID 10216629

IUPAC3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4OS/c1-3-12-24-21(28)11-10-20-25-26-22(27(20)19-9-5-8-18(23)14-19)29-15-17-7-4-6-16(2)13-17/h4-9,13-14H,3,10-12,15H2,1-2H3,(H,24,28)
InChIKeyJXWCPKPFWTXPJC-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.98
Rot. Bonds9

About 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide

3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide (PubChem CID 10216629) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
PubChem CID10216629
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4OS/c1-3-12-24-21(28)11-10-20-25-26-22(27(20)19-9-5-8-18(23)14-19)29-15-17-7-4-6-16(2)13-17/h4-9,13-14H,3,10-12,15H2,1-2H3,(H,24,28)
InChIKeyJXWCPKPFWTXPJC-UHFFFAOYSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
CID 10127641
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide?
The IUPAC name of 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide (CID 10216629) is 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide?
The canonical SMILES for 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide is CCCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide?
The InChIKey is JXWCPKPFWTXPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-3-12-24-21(28)11-10-20-25-26-22(27(20)19-9-5-8-18(23)14-19)29-15-17-7-4-6-16(2)13-17/h4-9,13-14H,3,10-12,15H2,1-2H3,(H,24,28).
What are the key properties of 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide?
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide has a molecular weight of 428.99 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide is sourced from PubChem (CID 10216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).