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

C25H29F2N3O2 — CID 19750145

IUPAC2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1
InChIInChI=1S/C25H29F2N3O2/c1-5-6-15-25(26,27)23-28-21(30(29-23)24(2,3)4)16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)22(31)32/h7-14H,5-6,15-16H2,1-4H3,(H,31,32)
InChIKeyANPICVVTTHIWQP-UHFFFAOYSA-N
MW441.52 g/mol
LogP6.27
Rot. Bonds8

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

2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750145) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750145
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1
InChIInChI=1S/C25H29F2N3O2/c1-5-6-15-25(26,27)23-28-21(30(29-23)24(2,3)4)16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)22(31)32/h7-14H,5-6,15-16H2,1-4H3,(H,31,32)
InChIKeyANPICVVTTHIWQP-UHFFFAOYSA-N
XLogP6.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750480
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750525
3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701412
2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749750
2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976591
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750145) is 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCCC(F)(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1.
What is the InChIKey of 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is ANPICVVTTHIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-5-6-15-25(26,27)23-28-21(30(29-23)24(2,3)4)16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)22(31)32/h7-14H,5-6,15-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 441.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).