3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H20N4O3 — CID 119256946

IUPAC3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)N3CCC(C)(C(=O)O)C3)c2C)c1
InChIInChI=1S/C17H20N4O3/c1-11-5-4-6-13(9-11)21-12(2)14(18-19-21)15(22)20-8-7-17(3,10-20)16(23)24/h4-6,9H,7-8,10H2,1-3H3,(H,23,24)
InChIKeySTZOUUAWJJWOJD-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.82
Rot. Bonds3

About 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256946) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119256946
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)N3CCC(C)(C(=O)O)C3)c2C)c1
InChIInChI=1S/C17H20N4O3/c1-11-5-4-6-13(9-11)21-12(2)14(18-19-21)15(22)20-8-7-17(3,10-20)16(23)24/h4-6,9H,7-8,10H2,1-3H3,(H,23,24)
InChIKeySTZOUUAWJJWOJD-UHFFFAOYSA-N
XLogP1.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 127919418
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120750171
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167751344
[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 167819148
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119256946) is 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1cccc(-n2nnc(C(=O)N3CCC(C)(C(=O)O)C3)c2C)c1.
What is the InChIKey of 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is STZOUUAWJJWOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-5-4-6-13(9-11)21-12(2)14(18-19-21)15(22)20-8-7-17(3,10-20)16(23)24/h4-6,9H,7-8,10H2,1-3H3,(H,23,24).
What are the key properties of 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).