propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate

C21H22N4O2 — CID 121367933

IUPACpropan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-21(26)19(17-6-5-7-22-11-17)12-25-13-23-20(24-25)18-9-15(3)8-16(4)10-18/h5-14H,1-4H3/b19-12+
InChIKeyDEQGTAUURORLFG-XDHOZWIPSA-N
MW362.43 g/mol
LogP3.91
Rot. Bonds5

About propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate

propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (PubChem CID 121367933) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
PubChem CID121367933
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namepropan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-21(26)19(17-6-5-7-22-11-17)12-25-13-23-20(24-25)18-9-15(3)8-16(4)10-18/h5-14H,1-4H3/b19-12+
InChIKeyDEQGTAUURORLFG-XDHOZWIPSA-N
XLogP3.91
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367827
lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate
CID 161107818
3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
CID 148990164
propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367880
propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 123227707
propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 121369377
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
CID 158162962
(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367955
(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
CID 160845253
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 161277408
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;propan-2-yl (E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 158099448
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
CID 121367887

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (CID 121367933) is propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The InChIKey is DEQGTAUURORLFG-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)27-21(26)19(17-6-5-7-22-11-17)12-25-13-23-20(24-25)18-9-15(3)8-16(4)10-18/h5-14H,1-4H3/b19-12+.
What are the key properties of propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 121367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).