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

C30H25ClN4OS — CID 3168828

IUPAC2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C30H25ClN4OS/c1-21-11-9-12-23(19-21)28-32-33-30(35(28)27-18-10-13-24(31)20-27)37-22(2)29(36)34(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h3-20,22H,1-2H3
InChIKeyJGNIRQHGROIGAG-UHFFFAOYSA-N
MW525.08 g/mol
LogP7.74
Rot. Bonds7

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

2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (PubChem CID 3168828) has the molecular formula C30H25ClN4OS and a molecular weight of 525.08 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
PubChem CID3168828
Molecular FormulaC30H25ClN4OS
Molecular Weight525.08 g/mol
Exact Mass524.14
IUPAC Name2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C30H25ClN4OS/c1-21-11-9-12-23(19-21)28-32-33-30(35(28)27-18-10-13-24(31)20-27)37-22(2)29(36)34(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h3-20,22H,1-2H3
InChIKeyJGNIRQHGROIGAG-UHFFFAOYSA-N
XLogP7.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.08
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40614348
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 3757419
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3168089
1-[2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 78819708
(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2545529
2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2519541
N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (CID 3168828) is 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is Cc1cccc(-c2nnc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The InChIKey is JGNIRQHGROIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4OS/c1-21-11-9-12-23(19-21)28-32-33-30(35(28)27-18-10-13-24(31)20-27)37-22(2)29(36)34(25-14-5-3-6-15-25)26-16-7-4-8-17-26/h3-20,22H,1-2H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide has a molecular weight of 525.08 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is sourced from PubChem (CID 3168828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).