tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate

C22H25N5O3S — CID 71005956

IUPACtert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25N5O3S/c1-5-15-9-11-16(12-10-15)24-18(28)14-31-20-26-25-19(17-8-6-7-13-23-17)27(20)21(29)30-22(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKeyZFXAVSPTMDMLEM-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate

tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate (PubChem CID 71005956) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
PubChem CID71005956
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nametert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25N5O3S/c1-5-15-9-11-16(12-10-15)24-18(28)14-31-20-26-25-19(17-8-6-7-13-23-17)27(20)21(29)30-22(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKeyZFXAVSPTMDMLEM-UHFFFAOYSA-N
XLogP4.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate
CID 90366604
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
N-(4-ethylphenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7579940
2-[(4-tert-butyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 71005920
N-(4-ethylphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531931
N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456294
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770636
2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43813067
N-(4-chlorophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7579991
N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006415
tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate
CID 71006179
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate (CID 71005956) is tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate is CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate?
The InChIKey is ZFXAVSPTMDMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-5-15-9-11-16(12-10-15)24-18(28)14-31-20-26-25-19(17-8-6-7-13-23-17)27(20)21(29)30-22(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate?
tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 71005956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).