ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

C24H30N6O3S — CID 647868

IUPACethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1
InChIInChI=1S/C24H30N6O3S/c1-4-33-22(32)17-30(20-9-6-5-7-10-20)21(31)18-34-24-27-26-23(19-11-13-25-14-12-19)29(24)16-8-15-28(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3
InChIKeyDWXUGYPLMNEURH-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.98
Rot. Bonds12

About ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 647868) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID647868
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Nameethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1
InChIInChI=1S/C24H30N6O3S/c1-4-33-22(32)17-30(20-9-6-5-7-10-20)21(31)18-34-24-27-26-23(19-11-13-25-14-12-19)29(24)16-8-15-28(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3
InChIKeyDWXUGYPLMNEURH-UHFFFAOYSA-N
XLogP2.98
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
2-(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 646887
N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 647373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (CID 647868) is ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is DWXUGYPLMNEURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-4-33-22(32)17-30(20-9-6-5-7-10-20)21(31)18-34-24-27-26-23(19-11-13-25-14-12-19)29(24)16-8-15-28(2)3/h5-7,9-14H,4,8,15-18H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 482.61 g/mol, XLogP of 2.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 647868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).