1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C11H18N4O2 — CID 79372100

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCCn1ncnc1CN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H18N4O2/c1-3-15-10(12-7-13-15)6-14-5-4-9(8(14)2)11(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyUCRISMLAOIKQPN-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.59
Rot. Bonds4

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372100) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372100
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCCn1ncnc1CN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H18N4O2/c1-3-15-10(12-7-13-15)6-14-5-4-9(8(14)2)11(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyUCRISMLAOIKQPN-UHFFFAOYSA-N
XLogP0.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65602428
1-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611880
1-[(2-Propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611881
1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611882
1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81667081
5-oxo-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 50948700
(3aR,6aR)-5-cyclopentyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949858
2-Ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107783
2-[(4-Cyclopentyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 55107830
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 55151759
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55165589
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55229757

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79372100) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CCn1ncnc1CN1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UCRISMLAOIKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-15-10(12-7-13-15)6-14-5-4-9(8(14)2)11(16)17/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).