2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid

C17H20N4O3 — CID 119178892

IUPAC2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H20N4O3/c1-12-8-14(21-11-18-10-19-21)2-3-15(12)17(24)20-6-4-13(5-7-20)9-16(22)23/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,22,23)
InChIKeyUCPJMUBWVLITIO-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.90
Rot. Bonds4

About 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid

2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 119178892) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID119178892
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H20N4O3/c1-12-8-14(21-11-18-10-19-21)2-3-15(12)17(24)20-6-4-13(5-7-20)9-16(22)23/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,22,23)
InChIKeyUCPJMUBWVLITIO-UHFFFAOYSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169501
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 122056814
2-[1-(2-hydroxy-3-methylbenzoyl)piperidin-4-yl]acetic acid
CID 79614738
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 146088184

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid (CID 119178892) is 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid is Cc1cc(-n2cncn2)ccc1C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is UCPJMUBWVLITIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-8-14(21-11-18-10-19-21)2-3-15(12)17(24)20-6-4-13(5-7-20)9-16(22)23/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid?
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).