methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate

C19H21N5O3S — CID 146617076

IUPACmethyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C1C=C(C(=O)OC)C=NC1
InChIInChI=1S/C19H21N5O3S/c1-3-24-17(13-9-14(11-20-10-13)18(26)27-2)22-23-19(24)28-12-16(25)21-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,25)
InChIKeyTTYUXXGXBOGLMO-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.30
Rot. Bonds7

About methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate

methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate (PubChem CID 146617076) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate
PubChem CID146617076
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Namemethyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C1C=C(C(=O)OC)C=NC1
InChIInChI=1S/C19H21N5O3S/c1-3-24-17(13-9-14(11-20-10-13)18(26)27-2)22-23-19(24)28-12-16(25)21-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,25)
InChIKeyTTYUXXGXBOGLMO-UHFFFAOYSA-N
XLogP2.30
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
2-[[5-(5,6-dihydro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 146616364
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2198125
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124525874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate (CID 146617076) is methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate is CCn1c(SCC(=O)Nc2ccccc2)nnc1C1C=C(C(=O)OC)C=NC1.
What is the InChIKey of methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate?
The InChIKey is TTYUXXGXBOGLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-24-17(13-9-14(11-20-10-13)18(26)27-2)22-23-19(24)28-12-16(25)21-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate?
methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 146617076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).