(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide

C20H21ClN4O2S — CID 55871432

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NC(CCSC)c1nnc2ccccn12
InChIInChI=1S/C20H21ClN4O2S/c1-27-17-8-7-15(21)13-14(17)6-9-19(26)22-16(10-12-28-2)20-24-23-18-5-3-4-11-25(18)20/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,26)/b9-6+
InChIKeyXMIBVTWYDGMTKI-RMKNXTFCSA-N
MW416.93 g/mol
LogP4.02
Rot. Bonds8

About (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (PubChem CID 55871432) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
PubChem CID55871432
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NC(CCSC)c1nnc2ccccn12
InChIInChI=1S/C20H21ClN4O2S/c1-27-17-8-7-15(21)13-14(17)6-9-19(26)22-16(10-12-28-2)20-24-23-18-5-3-4-11-25(18)20/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,26)/b9-6+
InChIKeyXMIBVTWYDGMTKI-RMKNXTFCSA-N
XLogP4.02
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55465509
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55444841
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
(E)-3-(5-bromofuran-2-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 51553559
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55444720
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55461398
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
3-(3-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 51278371
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
CID 120594914

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (CID 55871432) is (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)NC(CCSC)c1nnc2ccccn12.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The InChIKey is XMIBVTWYDGMTKI-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-27-17-8-7-15(21)13-14(17)6-9-19(26)22-16(10-12-28-2)20-24-23-18-5-3-4-11-25(18)20/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,26)/b9-6+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide has a molecular weight of 416.93 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55871432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).