1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid

C17H20N4O4 — CID 136552055

IUPAC1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c1C
InChIInChI=1S/C17H20N4O4/c1-11-13(6-3-7-15(11)25-2)16(22)20-8-4-5-12(9-20)21-10-14(17(23)24)18-19-21/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,23,24)
InChIKeyJPPNWYPTLIIEFO-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.77
Rot. Bonds4

About 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid

1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 136552055) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID136552055
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c1C
InChIInChI=1S/C17H20N4O4/c1-11-13(6-3-7-15(11)25-2)16(22)20-8-4-5-12(9-20)21-10-14(17(23)24)18-19-21/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,23,24)
InChIKeyJPPNWYPTLIIEFO-UHFFFAOYSA-N
XLogP1.77
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 138000312
methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
CID 75457102
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 154744231
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 124741062
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
(3S)-N-(3-tert-butylphenyl)-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxamide
CID 126604020
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
[1-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-morpholin-4-ylmethanone
CID 42500161
1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
CID 136549538
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid (CID 136552055) is 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid is COc1cccc(C(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c1C.
What is the InChIKey of 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is JPPNWYPTLIIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-13(6-3-7-15(11)25-2)16(22)20-8-4-5-12(9-20)21-10-14(17(23)24)18-19-21/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,23,24).
What are the key properties of 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 136552055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).