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

C24H25F2N3O2 — CID 19904116

IUPAC3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESC/C=C/Cc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H25F2N3O2/c1-3-5-9-21-27-23(24(25,26)14-4-2)28-29(21)16-17-10-12-18(13-11-17)19-7-6-8-20(15-19)22(30)31/h3,5-8,10-13,15H,4,9,14,16H2,1-2H3,(H,30,31)/b5-3+
InChIKeyIGUBVPBDGSRNGW-HWKANZROSA-N
MW425.48 g/mol
LogP5.70
Rot. Bonds9

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

3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19904116) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19904116
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESC/C=C/Cc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H25F2N3O2/c1-3-5-9-21-27-23(24(25,26)14-4-2)28-29(21)16-17-10-12-18(13-11-17)19-7-6-8-20(15-19)22(30)31/h3,5-8,10-13,15H,4,9,14,16H2,1-2H3,(H,30,31)/b5-3+
InChIKeyIGUBVPBDGSRNGW-HWKANZROSA-N
XLogP5.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (CID 19904116) is 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is C/C=C/Cc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is IGUBVPBDGSRNGW-HWKANZROSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-3-5-9-21-27-23(24(25,26)14-4-2)28-29(21)16-17-10-12-18(13-11-17)19-7-6-8-20(15-19)22(30)31/h3,5-8,10-13,15H,4,9,14,16H2,1-2H3,(H,30,31)/b5-3+.
What are the key properties of 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 425.48 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19904116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).