propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C16H19N3O4 — CID 53385971

IUPACpropan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(OC)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C16H19N3O4/c1-11(2)23-15(20)5-6-19-10-17-16(18-19)12-7-13(21-3)9-14(8-12)22-4/h5-11H,1-4H3/b6-5-
InChIKeyXVUSGDWKRDFPJW-WAYWQWQTSA-N
MW317.35 g/mol
LogP2.38
Rot. Bonds6

About propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385971) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385971
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namepropan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(OC)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C16H19N3O4/c1-11(2)23-15(20)5-6-19-10-17-16(18-19)12-7-13(21-3)9-14(8-12)22-4/h5-11H,1-4H3/b6-5-
InChIKeyXVUSGDWKRDFPJW-WAYWQWQTSA-N
XLogP2.38
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385971) is propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is COc1cc(OC)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is XVUSGDWKRDFPJW-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(2)23-15(20)5-6-19-10-17-16(18-19)12-7-13(21-3)9-14(8-12)22-4/h5-11H,1-4H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 317.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).