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

C22H21ClN6O2S — CID 43068228

IUPAC2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN6O2S/c1-13(2)20-26-27-21(31-20)24-18(30)12-32-22-28-25-19(15-6-8-16(23)9-7-15)29(22)17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,24,27,30)
InChIKeyBGMYOPVHIBJXPV-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.13
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 43068228) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
PubChem CID43068228
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN6O2S/c1-13(2)20-26-27-21(31-20)24-18(30)12-32-22-28-25-19(15-6-8-16(23)9-7-15)29(22)17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,24,27,30)
InChIKeyBGMYOPVHIBJXPV-UHFFFAOYSA-N
XLogP5.13
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
4-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2041329
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7274713
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3137074

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (CID 43068228) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The InChIKey is BGMYOPVHIBJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-13(2)20-26-27-21(31-20)24-18(30)12-32-22-28-25-19(15-6-8-16(23)9-7-15)29(22)17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,24,27,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 468.97 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 43068228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).