2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid

C15H19N3O2 — CID 54775576

IUPAC2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)(C)c1nc(CC(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)14-16-12(9-13(19)20)18(17-14)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyFYIIXEQUQVNQER-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.25
Rot. Bonds4

About 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid

2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 54775576) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID54775576
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)(C)c1nc(CC(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)14-16-12(9-13(19)20)18(17-14)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyFYIIXEQUQVNQER-UHFFFAOYSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-5-tert-butyl-N-(3-sulfinamoylphenyl)-1,2,4-triazole-3-carboxamide
CID 143790585
2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
CID 70276079
2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976804
[1-benzyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methanol
CID 562532
3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
naphthalene;2-phenylacetic acid
CID 174965541
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78847394
2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591381
2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071720
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid (CID 54775576) is 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid is CC(C)(C)c1nc(CC(=O)O)n(Cc2ccccc2)n1.
What is the InChIKey of 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is FYIIXEQUQVNQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)14-16-12(9-13(19)20)18(17-14)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid?
2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 273.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 54775576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).