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

C23H25N3O3 — CID 19750000

IUPAC2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESC/C=C/Cn1nc(OCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O3/c1-3-5-14-26-21(24-23(25-26)29-15-4-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22(27)28/h3,5-13H,4,14-16H2,1-2H3,(H,27,28)/b5-3+
InChIKeyKASQQFGXIUFQAB-HWKANZROSA-N
MW391.47 g/mol
LogP4.60
Rot. Bonds9

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

2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750000) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750000
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESC/C=C/Cn1nc(OCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O3/c1-3-5-14-26-21(24-23(25-26)29-15-4-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22(27)28/h3,5-13H,4,14-16H2,1-2H3,(H,27,28)/b5-3+
InChIKeyKASQQFGXIUFQAB-HWKANZROSA-N
XLogP4.60
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750133
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54427543
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750000) is 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is C/C=C/Cn1nc(OCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is KASQQFGXIUFQAB-HWKANZROSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-5-14-26-21(24-23(25-26)29-15-4-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22(27)28/h3,5-13H,4,14-16H2,1-2H3,(H,27,28)/b5-3+.
What are the key properties of 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).