2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid

C14H12N4O2 — CID 107461815

IUPAC2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H12N4O2/c19-14(20)7-12-9-18(17-16-12)8-11-6-5-10-3-1-2-4-13(10)15-11/h1-6,9H,7-8H2,(H,19,20)
InChIKeyJDTIFLYYJOEPKK-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.50
Rot. Bonds4

About 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid

2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid (PubChem CID 107461815) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
PubChem CID107461815
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H12N4O2/c19-14(20)7-12-9-18(17-16-12)8-11-6-5-10-3-1-2-4-13(10)15-11/h1-6,9H,7-8H2,(H,19,20)
InChIKeyJDTIFLYYJOEPKK-UHFFFAOYSA-N
XLogP1.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(quinolin-2-ylmethyl)triazol-4-yl]methanol
CID 56594560
2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
CID 102300514
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
CID 62401191
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66193959
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
CID 81448345
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66194383
2-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461356
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
2-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461745
2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461851

Frequently Asked Questions

What is the IUPAC name of 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid (CID 107461815) is 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc3ccccc3n2)nn1.
What is the InChIKey of 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid?
The InChIKey is JDTIFLYYJOEPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-14(20)7-12-9-18(17-16-12)8-11-6-5-10-3-1-2-4-13(10)15-11/h1-6,9H,7-8H2,(H,19,20).
What are the key properties of 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid?
2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid has a molecular weight of 268.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).