2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid

C14H17N3O2 — CID 82222367

IUPAC2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)c1cnnn1Cc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)12-8-15-16-17(12)9-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyNEQRAWQZGFACRY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.32
Rot. Bonds3

About 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid

2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid (PubChem CID 82222367) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid
PubChem CID82222367
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)c1cnnn1Cc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)12-8-15-16-17(12)9-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyNEQRAWQZGFACRY-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-benzyltriazol-4-yl)propan-2-ol
CID 11687175
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
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2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
CID 82222640
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
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2-(2-amino-2-methylpropyl)benzoic acid
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2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-oxobutyl)benzoic acid
CID 12758327
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
2-(tert-butylsulfinylmethyl)benzoic acid
CID 61302749
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid (CID 82222367) is 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid is CC(C)(C)c1cnnn1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid?
The InChIKey is NEQRAWQZGFACRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)12-8-15-16-17(12)9-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid?
2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82222367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).