3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C12H19N5O3 — CID 106283225

IUPAC3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC(C)c2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O3/c1-3-12(10(18)19)4-5-17(6-12)11(20)15-8(2)9-13-7-14-16-9/h7-8H,3-6H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyYLYFCDNDJJYKTQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.76
Rot. Bonds4

About 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 106283225) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID106283225
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC(C)c2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O3/c1-3-12(10(18)19)4-5-17(6-12)11(20)15-8(2)9-13-7-14-16-9/h7-8H,3-6H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyYLYFCDNDJJYKTQ-UHFFFAOYSA-N
XLogP0.76
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64525105
(3S,4S)-1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122017385
2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
CID 54885922
2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
CID 54886068
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 55151759
3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 55245399
2,2-Diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid
CID 60941711
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 62119255
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63031943
4-Methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63124684
3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 63143824
3-Methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147749

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 106283225) is 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NC(C)c2ncn[nH]2)C1.
What is the InChIKey of 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YLYFCDNDJJYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-12(10(18)19)4-5-17(6-12)11(20)15-8(2)9-13-7-14-16-9/h7-8H,3-6H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16).
What are the key properties of 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106283225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).