3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21ClN4OS — CID 51477169

IUPAC3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)c1ccccc1-n1c(SCCC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13(2)16-5-3-4-6-17(16)25-19(14-7-9-15(21)10-8-14)23-24-20(25)27-12-11-18(22)26/h3-10,13H,11-12H2,1-2H3,(H2,22,26)
InChIKeyURNMCXDFPWKILI-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.68
Rot. Bonds7

About 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51477169) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51477169
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)c1ccccc1-n1c(SCCC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13(2)16-5-3-4-6-17(16)25-19(14-7-9-15(21)10-8-14)23-24-20(25)27-12-11-18(22)26/h3-10,13H,11-12H2,1-2H3,(H2,22,26)
InChIKeyURNMCXDFPWKILI-UHFFFAOYSA-N
XLogP4.68
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2600055
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 2402293
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547464
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
methyl 2-[[2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2464163
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 23792755
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2547495
2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071553
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51477169) is 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)c1ccccc1-n1c(SCCC(N)=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is URNMCXDFPWKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13(2)16-5-3-4-6-17(16)25-19(14-7-9-15(21)10-8-14)23-24-20(25)27-12-11-18(22)26/h3-10,13H,11-12H2,1-2H3,(H2,22,26).
What are the key properties of 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.94 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51477169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).