2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid

C23H22N6O2 — CID 134263999

IUPAC2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C23H22N6O2/c30-23(31)13-18-7-9-22(10-8-18)29-17-21(26-27-29)16-28(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20/h1-12,17H,13-16H2,(H,30,31)
InChIKeyAAPZWGCYKRJXIW-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.89
Rot. Bonds9

About 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid

2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid (PubChem CID 134263999) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid
PubChem CID134263999
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C23H22N6O2/c30-23(31)13-18-7-9-22(10-8-18)29-17-21(26-27-29)16-28(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20/h1-12,17H,13-16H2,(H,30,31)
InChIKeyAAPZWGCYKRJXIW-UHFFFAOYSA-N
XLogP2.89
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
CID 139489034
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
CID 139131952
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1H-diazet-2-yl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 166650707
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid
CID 130228631
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
CID 59434890
CID 59434890

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid (CID 134263999) is 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1.
What is the InChIKey of 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid?
The InChIKey is AAPZWGCYKRJXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-23(31)13-18-7-9-22(10-8-18)29-17-21(26-27-29)16-28(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20/h1-12,17H,13-16H2,(H,30,31).
What are the key properties of 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid?
2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid has a molecular weight of 414.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 134263999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).