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

C23H27N3O2 — CID 19750627

IUPAC2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1
InChIInChI=1S/C23H27N3O2/c1-5-8-20-24-21(26(25-20)23(2,3)4)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(27)28/h6-7,9-14H,5,8,15H2,1-4H3,(H,27,28)
InChIKeyBVSFEGFHIWUOCB-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.94
Rot. Bonds6

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

2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19750627) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID19750627
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1
InChIInChI=1S/C23H27N3O2/c1-5-8-20-24-21(26(25-20)23(2,3)4)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(27)28/h6-7,9-14H,5,8,15H2,1-4H3,(H,27,28)
InChIKeyBVSFEGFHIWUOCB-UHFFFAOYSA-N
XLogP4.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750145
5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750672
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750709
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
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-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
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-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (CID 19750627) is 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is CCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C(C)(C)C)n1.
What is the InChIKey of 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is BVSFEGFHIWUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-5-8-20-24-21(26(25-20)23(2,3)4)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(27)28/h6-7,9-14H,5,8,15H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 377.49 g/mol, XLogP of 4.94, 6 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-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).