ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate

C20H21N3O5 — CID 135340256

IUPACethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H21N3O5/c1-5-27-18(24)12-11-17-21-22-20(16-10-9-13(2)28-16)23(17)19-14(25-3)7-6-8-15(19)26-4/h6-12H,5H2,1-4H3/b12-11+
InChIKeyQRUUKWIIZOSKIV-VAWYXSNFSA-N
MW383.40 g/mol
LogP3.43
Rot. Bonds7

About ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate

ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate (PubChem CID 135340256) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
PubChem CID135340256
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H21N3O5/c1-5-27-18(24)12-11-17-21-22-20(16-10-9-13(2)28-16)23(17)19-14(25-3)7-6-8-15(19)26-4/h6-12H,5H2,1-4H3/b12-11+
InChIKeyQRUUKWIIZOSKIV-VAWYXSNFSA-N
XLogP3.43
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
CID 140919068
(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
CID 135340253
[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methoxy]acetate
CID 135341188
3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
CID 134542777
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
CID 135341194
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen
CID 142359205
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 147016529
[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
CID 146572306

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate (CID 135340256) is ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.
What is the InChIKey of ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate?
The InChIKey is QRUUKWIIZOSKIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-5-27-18(24)12-11-17-21-22-20(16-10-9-13(2)28-16)23(17)19-14(25-3)7-6-8-15(19)26-4/h6-12H,5H2,1-4H3/b12-11+.
What are the key properties of ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate?
ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate is sourced from PubChem (CID 135340256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).