ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H25N5O5S2 — CID 3239114

IUPACethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C19H25N5O5S2/c1-3-29-17(25)13-30-19-22-21-16(23(19)2)12-20-18(26)14-6-8-15(9-7-14)31(27,28)24-10-4-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,20,26)
InChIKeyZQYXEANUCWAXDL-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.18
Rot. Bonds9

About ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3239114) has the molecular formula C19H25N5O5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3239114
Molecular FormulaC19H25N5O5S2
Molecular Weight467.57 g/mol
Exact Mass467.13
IUPAC Nameethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C19H25N5O5S2/c1-3-29-17(25)13-30-19-22-21-16(23(19)2)12-20-18(26)14-6-8-15(9-7-14)31(27,28)24-10-4-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,20,26)
InChIKeyZQYXEANUCWAXDL-UHFFFAOYSA-N
XLogP1.18
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

Methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159444
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866660
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
Methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159442
methyl 2-((4-methyl-5-((4-(piperidin-1-ylsulfonyl)benzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159445
ethyl 2-((4-methyl-5-((4-(piperidin-1-ylsulfonyl)benzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3240473
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497725
Methyl 2-[[4-butyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159369
Methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159371
ethyl 2-((5-((2-fluorobenzamido)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3239114) is ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZQYXEANUCWAXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S2/c1-3-29-17(25)13-30-19-22-21-16(23(19)2)12-20-18(26)14-6-8-15(9-7-14)31(27,28)24-10-4-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,20,26).
What are the key properties of ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 467.57 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3239114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).