2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid

C17H19N5O2 — CID 167843768

IUPAC2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid
SMILESCCC(C)n1cc(-c2cn(-c3ccc(CC(=O)O)cc3)nn2)cn1
InChIInChI=1S/C17H19N5O2/c1-3-12(2)21-10-14(9-18-21)16-11-22(20-19-16)15-6-4-13(5-7-15)8-17(23)24/h4-7,9-12H,3,8H2,1-2H3,(H,23,24)
InChIKeyIVXHIOHNLZHCMC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid

2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid (PubChem CID 167843768) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid
PubChem CID167843768
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid
SMILESCCC(C)n1cc(-c2cn(-c3ccc(CC(=O)O)cc3)nn2)cn1
InChIInChI=1S/C17H19N5O2/c1-3-12(2)21-10-14(9-18-21)16-11-22(20-19-16)15-6-4-13(5-7-15)8-17(23)24/h4-7,9-12H,3,8H2,1-2H3,(H,23,24)
InChIKeyIVXHIOHNLZHCMC-UHFFFAOYSA-N
XLogP2.73
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]pyridine
CID 166341685
4-[(1R)-1-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]ethyl]pyridine
CID 167807146
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
4-[4-(4-ethylphenyl)triazol-1-yl]phenol
CID 122501193
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
CID 139489034
1-butan-2-yl-4-ethylpyrazole
CID 153355505
2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637756
2-(1-butan-2-ylpyrazol-4-yl)ethanimidamide
CID 112712320
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
4-(4-phenylpyrazol-1-yl)pentanoic acid
CID 62772191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid (CID 167843768) is 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid is CCC(C)n1cc(-c2cn(-c3ccc(CC(=O)O)cc3)nn2)cn1.
What is the InChIKey of 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid?
The InChIKey is IVXHIOHNLZHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-12(2)21-10-14(9-18-21)16-11-22(20-19-16)15-6-4-13(5-7-15)8-17(23)24/h4-7,9-12H,3,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid?
2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid has a molecular weight of 325.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-butan-2-ylpyrazol-4-yl)triazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 167843768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).