ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate

C20H23N5O2S — CID 52820154

IUPACethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C20H23N5O2S/c1-2-27-19(26)10-12-23(14-17-7-6-11-21-13-17)16-25-20(28)24(15-22-25)18-8-4-3-5-9-18/h3-9,11,13,15H,2,10,12,14,16H2,1H3
InChIKeyJJFHRLIPYXYTSG-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.21
Rot. Bonds9

About ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate

ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate (PubChem CID 52820154) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate
PubChem CID52820154
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C20H23N5O2S/c1-2-27-19(26)10-12-23(14-17-7-6-11-21-13-17)16-25-20(28)24(15-22-25)18-8-4-3-5-9-18/h3-9,11,13,15H,2,10,12,14,16H2,1H3
InChIKeyJJFHRLIPYXYTSG-UHFFFAOYSA-N
XLogP3.21
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate (CID 52820154) is ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1cccnc1)Cn1ncn(-c2ccccc2)c1=S.
What is the InChIKey of ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate?
The InChIKey is JJFHRLIPYXYTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-27-19(26)10-12-23(14-17-7-6-11-21-13-17)16-25-20(28)24(15-22-25)18-8-4-3-5-9-18/h3-9,11,13,15H,2,10,12,14,16H2,1H3.
What are the key properties of ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate?
ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate has a molecular weight of 397.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-(pyridin-3-ylmethyl)amino]propanoate is sourced from PubChem (CID 52820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).