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

C23H27ClN4O2S — CID 10127641

IUPAC3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(C)c1
InChIInChI=1S/C23H27ClN4O2S/c1-17-6-3-9-20(14-17)28-21(10-11-22(29)25-12-5-13-30-2)26-27-23(28)31-16-18-7-4-8-19(24)15-18/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,25,29)
InChIKeyZDLAGKGPJZKXBH-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.61
Rot. Bonds11

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

3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 10127641) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
PubChem CID10127641
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(C)c1
InChIInChI=1S/C23H27ClN4O2S/c1-17-6-3-9-20(14-17)28-21(10-11-22(29)25-12-5-13-30-2)26-27-23(28)31-16-18-7-4-8-19(24)15-18/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,25,29)
InChIKeyZDLAGKGPJZKXBH-UHFFFAOYSA-N
XLogP4.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
CID 161291353
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
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
5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide (CID 10127641) is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(C)c1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is ZDLAGKGPJZKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-17-6-3-9-20(14-17)28-21(10-11-22(29)25-12-5-13-30-2)26-27-23(28)31-16-18-7-4-8-19(24)15-18/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,25,29).
What are the key properties of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide?
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 459.02 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 10127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).