(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol

C19H21N3O4 — CID 135340253

IUPAC(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
SMILESCOc1cccc(OC)c1-n1c(/C=C/C(C)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H21N3O4/c1-12(23)8-11-17-20-21-19(16-10-9-13(2)26-16)22(17)18-14(24-3)6-5-7-15(18)25-4/h5-12,23H,1-4H3/b11-8+
InChIKeySNGCMFKSMBWPGA-DHZHZOJOSA-N
MW355.39 g/mol
LogP3.25
Rot. Bonds6

About (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol

(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol (PubChem CID 135340253) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
PubChem CID135340253
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
SMILESCOc1cccc(OC)c1-n1c(/C=C/C(C)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H21N3O4/c1-12(23)8-11-17-20-21-19(16-10-9-13(2)26-16)22(17)18-14(24-3)6-5-7-15(18)25-4/h5-12,23H,1-4H3/b11-8+
InChIKeySNGCMFKSMBWPGA-DHZHZOJOSA-N
XLogP3.25
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
CID 135340256
ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
CID 140919068
3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
CID 134542777
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
CID 139463045
[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
CID 146572306
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;5-fluoro-2-(2-methylpropyl)pyrimidine;methanol;molecular hydrogen
CID 142359372
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
CID 135341194
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472846
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472847
[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
2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 159326921

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol?
The IUPAC name of (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol (CID 135340253) is (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol.
What is the SMILES notation for (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol?
The canonical SMILES for (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol is COc1cccc(OC)c1-n1c(/C=C/C(C)O)nnc1-c1ccc(C)o1.
What is the InChIKey of (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol?
The InChIKey is SNGCMFKSMBWPGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(23)8-11-17-20-21-19(16-10-9-13(2)26-16)22(17)18-14(24-3)6-5-7-15(18)25-4/h5-12,23H,1-4H3/b11-8+.
What are the key properties of (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol?
(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol has a molecular weight of 355.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol is sourced from PubChem (CID 135340253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).