2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

C20H19N3O3 — CID 19750024

IUPAC2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESC=CCCn1[nH]c(=O)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-2-3-12-23-18(21-20(26)22-23)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(24)25/h2,4-11H,1,3,12-13H2,(H,22,26)(H,24,25)
InChIKeyWSMXHMCOCBFKCA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.10
Rot. Bonds7

About 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19750024) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID19750024
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESC=CCCn1[nH]c(=O)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-2-3-12-23-18(21-20(26)22-23)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(24)25/h2,4-11H,1,3,12-13H2,(H,22,26)(H,24,25)
InChIKeyWSMXHMCOCBFKCA-UHFFFAOYSA-N
XLogP3.10
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
CID 63074103
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54427543
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (CID 19750024) is 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is C=CCCn1[nH]c(=O)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is WSMXHMCOCBFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-3-12-23-18(21-20(26)22-23)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(24)25/h2,4-11H,1,3,12-13H2,(H,22,26)(H,24,25).
What are the key properties of 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).