(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid

C13H13N3O3 — CID 109375495

IUPAC(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cn2cncn2)cc1/C=C/C(=O)O
InChIInChI=1S/C13H13N3O3/c1-19-12-4-2-10(7-16-9-14-8-15-16)6-11(12)3-5-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b5-3+
InChIKeyDURCZEWDIZHZMU-HWKANZROSA-N
MW259.27 g/mol
LogP1.43
Rot. Bonds5

About (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375495) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375495
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cn2cncn2)cc1/C=C/C(=O)O
InChIInChI=1S/C13H13N3O3/c1-19-12-4-2-10(7-16-9-14-8-15-16)6-11(12)3-5-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b5-3+
InChIKeyDURCZEWDIZHZMU-HWKANZROSA-N
XLogP1.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
2-(2,5-dimethoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78860159
(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
CID 70119383

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 109375495) is (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid is COc1ccc(Cn2cncn2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is DURCZEWDIZHZMU-HWKANZROSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-12-4-2-10(7-16-9-14-8-15-16)6-11(12)3-5-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).