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

C17H22N4O3 — CID 77088349

IUPAC2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1nc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-12-18-17(20-19-12)13-6-8-21(9-7-13)10-14-4-2-3-5-15(14)24-11-16(22)23/h2-5,13H,6-11H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyYJRGWLHCUUQJKX-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.96
Rot. Bonds6

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

2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 77088349) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID77088349
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1nc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-12-18-17(20-19-12)13-6-8-21(9-7-13)10-14-4-2-3-5-15(14)24-11-16(22)23/h2-5,13H,6-11H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyYJRGWLHCUUQJKX-UHFFFAOYSA-N
XLogP1.96
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-[[(3R)-3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125003897
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
CID 110127105
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]methyl]phenoxy]acetic acid
CID 137052957
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
2-[2-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 56746995
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 74231613
2-[2-[[2-(2-methyltetrazol-5-yl)morpholin-4-yl]methyl]phenoxy]acetic acid
CID 157017908
2-[2-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77080998

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 77088349) is 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is Cc1nc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)n[nH]1.
What is the InChIKey of 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is YJRGWLHCUUQJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-18-17(20-19-12)13-6-8-21(9-7-13)10-14-4-2-3-5-15(14)24-11-16(22)23/h2-5,13H,6-11H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 330.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77088349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).