5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide

C17H22N4O3 — CID 169403417

IUPAC5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
SMILESC=CCc1cc(-c2n[nH]nc2C(N)=O)cc(OCC)c1OCCC
InChIInChI=1S/C17H22N4O3/c1-4-7-11-9-12(14-15(17(18)22)20-21-19-14)10-13(23-6-3)16(11)24-8-5-2/h4,9-10H,1,5-8H2,2-3H3,(H2,18,22)(H,19,20,21)
InChIKeyMRSHXMSGGHMITI-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.49
Rot. Bonds9

About 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide

5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169403417) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169403417
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
SMILESC=CCc1cc(-c2n[nH]nc2C(N)=O)cc(OCC)c1OCCC
InChIInChI=1S/C17H22N4O3/c1-4-7-11-9-12(14-15(17(18)22)20-21-19-14)10-13(23-6-3)16(11)24-8-5-2/h4,9-10H,1,5-8H2,2-3H3,(H2,18,22)(H,19,20,21)
InChIKeyMRSHXMSGGHMITI-UHFFFAOYSA-N
XLogP2.49
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
5-(3,5-difluoro-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402590
5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide
CID 169403131
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406428
2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 169403495
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
2-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551953
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide (CID 169403417) is 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide is C=CCc1cc(-c2n[nH]nc2C(N)=O)cc(OCC)c1OCCC.
What is the InChIKey of 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is MRSHXMSGGHMITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-7-11-9-12(14-15(17(18)22)20-21-19-14)10-13(23-6-3)16(11)24-8-5-2/h4,9-10H,1,5-8H2,2-3H3,(H2,18,22)(H,19,20,21).
What are the key properties of 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide?
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).