1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid

C16H17ClN4O3 — CID 75469060

IUPAC1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCCC(C(=O)O)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-14(15(22)20-8-4-5-11(9-20)16(23)24)18-19-21(10)13-7-3-2-6-12(13)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,23,24)
InChIKeyKDOKQHQKMJUTSD-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.17
Rot. Bonds3

About 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid

1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 75469060) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID75469060
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCCC(C(=O)O)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-14(15(22)20-8-4-5-11(9-20)16(23)24)18-19-21(10)13-7-3-2-6-12(13)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,23,24)
InChIKeyKDOKQHQKMJUTSD-UHFFFAOYSA-N
XLogP2.17
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488163
3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129415250
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
CID 124611214
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120817403
(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514143
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
[1-(3-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-piperidin-1-ylmethanone
CID 53333518
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 119491525
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
1-[[1-(2-chlorophenyl)piperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122003462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid (CID 75469060) is 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1c(C(=O)N2CCCC(C(=O)O)C2)nnn1-c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is KDOKQHQKMJUTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-10-14(15(22)20-8-4-5-11(9-20)16(23)24)18-19-21(10)13-7-3-2-6-12(13)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid?
1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 75469060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).