2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid

C23H25F2N3O2 — CID 70276079

IUPAC2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
SMILESCCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25F2N3O2/c1-3-4-9-20-26-22(23(2,24)25)27-28(20)15-17-12-10-16(11-13-17)14-18-7-5-6-8-19(18)21(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyYZCSJQVUNKXMDF-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.07
Rot. Bonds9

About 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid

2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid (PubChem CID 70276079) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
PubChem CID70276079
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
SMILESCCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25F2N3O2/c1-3-4-9-20-26-22(23(2,24)25)27-28(20)15-17-12-10-16(11-13-17)14-18-7-5-6-8-19(18)21(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyYZCSJQVUNKXMDF-UHFFFAOYSA-N
XLogP5.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976591
2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976804
3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879269
2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
CID 54775576
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750145

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid (CID 70276079) is 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid is CCCCc1nc(C(C)(F)F)nn1Cc1ccc(Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid?
The InChIKey is YZCSJQVUNKXMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-3-4-9-20-26-22(23(2,24)25)27-28(20)15-17-12-10-16(11-13-17)14-18-7-5-6-8-19(18)21(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid?
2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 70276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).