(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid

C18H17N3O5 — CID 135340199

IUPAC(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCOc1cccc(OC)c1-n1c(/C=C\C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H17N3O5/c1-11-7-8-14(26-11)18-20-19-15(9-10-16(22)23)21(18)17-12(24-2)5-4-6-13(17)25-3/h4-10H,1-3H3,(H,22,23)/b10-9-
InChIKeyGODSZENMGAUKFR-KTKRTIGZSA-N
MW355.35 g/mol
LogP2.95
Rot. Bonds6

About (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid

(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid (PubChem CID 135340199) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid
PubChem CID135340199
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCOc1cccc(OC)c1-n1c(/C=C\C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H17N3O5/c1-11-7-8-14(26-11)18-20-19-15(9-10-16(22)23)21(18)17-12(24-2)5-4-6-13(17)25-3/h4-10H,1-3H3,(H,22,23)/b10-9-
InChIKeyGODSZENMGAUKFR-KTKRTIGZSA-N
XLogP2.95
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid (CID 135340199) is (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid is COc1cccc(OC)c1-n1c(/C=C\C(=O)O)nnc1-c1ccc(C)o1.
What is the InChIKey of (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The InChIKey is GODSZENMGAUKFR-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11-7-8-14(26-11)18-20-19-15(9-10-16(22)23)21(18)17-12(24-2)5-4-6-13(17)25-3/h4-10H,1-3H3,(H,22,23)/b10-9-.
What are the key properties of (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 135340199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).