ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C22H25N3O2S — CID 2517582

IUPACethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-4-27-20(26)11-8-14-28-22-24-23-21(18-9-6-5-7-10-18)25(22)19-13-12-16(2)17(3)15-19/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3
InChIKeyBYBQPRLYYWNXOO-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.99
Rot. Bonds8

About ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 2517582) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID2517582
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Nameethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-4-27-20(26)11-8-14-28-22-24-23-21(18-9-6-5-7-10-18)25(22)19-13-12-16(2)17(3)15-19/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3
InChIKeyBYBQPRLYYWNXOO-UHFFFAOYSA-N
XLogP4.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 8870588
ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42742607
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16531831
3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 5008612
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 2517582) is ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is BYBQPRLYYWNXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-27-20(26)11-8-14-28-22-24-23-21(18-9-6-5-7-10-18)25(22)19-13-12-16(2)17(3)15-19/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3.
What are the key properties of ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 395.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 2517582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).