2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid

C18H22N4O4 — CID 136552207

IUPAC2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid
SMILESCCc1nc(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)n[nH]1
InChIInChI=1S/C18H22N4O4/c1-2-15-19-17(21-20-15)12-7-9-22(10-8-12)18(25)13-3-5-14(6-4-13)26-11-16(23)24/h3-6,12H,2,7-11H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyHIZHRIXMQFNTKI-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.85
Rot. Bonds6

About 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid

2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid (PubChem CID 136552207) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid
PubChem CID136552207
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid
SMILESCCc1nc(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)n[nH]1
InChIInChI=1S/C18H22N4O4/c1-2-15-19-17(21-20-15)12-7-9-22(10-8-12)18(25)13-3-5-14(6-4-13)26-11-16(23)24/h3-6,12H,2,7-11H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyHIZHRIXMQFNTKI-UHFFFAOYSA-N
XLogP1.85
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 126773665
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone
CID 126778092
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 99795481
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890697
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one
CID 99833920
2-[4-[4-(cyclohexylcarbamoyl)piperazine-1-carbonyl]phenoxy]acetic acid
CID 136552724
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-thiophen-3-yl-1H-pyrazol-4-yl)methanone
CID 126773802
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 53192439
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-fluoro-2,3-dihydro-1H-inden-1-yl)methanone
CID 138035163
2-(5-chloro-2-methoxyphenyl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 126793023
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91890551
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid (CID 136552207) is 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid is CCc1nc(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)n[nH]1.
What is the InChIKey of 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid?
The InChIKey is HIZHRIXMQFNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-15-19-17(21-20-15)12-7-9-22(10-8-12)18(25)13-3-5-14(6-4-13)26-11-16(23)24/h3-6,12H,2,7-11H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid?
2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 136552207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).