2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

C16H20N4O3 — CID 99930607

IUPAC2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@H](c3ncn[nH]3)C2)cc1
InChIInChI=1S/C16H20N4O3/c21-15(22)10-23-14-5-3-12(4-6-14)8-20-7-1-2-13(9-20)16-17-11-18-19-16/h3-6,11,13H,1-2,7-10H2,(H,21,22)(H,17,18,19)/t13-/m0/s1
InChIKeyXQYQQRPAOBKUTA-ZDUSSCGKSA-N
MW316.36 g/mol
LogP1.65
Rot. Bonds6

About 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 99930607) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID99930607
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@H](c3ncn[nH]3)C2)cc1
InChIInChI=1S/C16H20N4O3/c21-15(22)10-23-14-5-3-12(4-6-14)8-20-7-1-2-13(9-20)16-17-11-18-19-16/h3-6,11,13H,1-2,7-10H2,(H,21,22)(H,17,18,19)/t13-/m0/s1
InChIKeyXQYQQRPAOBKUTA-ZDUSSCGKSA-N
XLogP1.65
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77085937
2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
CID 124977007
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
1-[(3-cyclopentyloxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77086173
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
N-(3-phenoxyphenyl)-2-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 124861052
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
3,5-dimethyl-4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 99957391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 99930607) is 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCC[C@H](c3ncn[nH]3)C2)cc1.
What is the InChIKey of 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is XQYQQRPAOBKUTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-15(22)10-23-14-5-3-12(4-6-14)8-20-7-1-2-13(9-20)16-17-11-18-19-16/h3-6,11,13H,1-2,7-10H2,(H,21,22)(H,17,18,19)/t13-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99930607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).