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

C12H19N5O3 — CID 64523324

IUPAC3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O3/c1-2-12(10(18)19)4-6-17(7-12)11(20)13-5-3-9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeySNMFBKPJYLNOGU-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.24
Rot. Bonds5

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

3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 64523324) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID64523324
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O3/c1-2-12(10(18)19)4-6-17(7-12)11(20)13-5-3-9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeySNMFBKPJYLNOGU-UHFFFAOYSA-N
XLogP0.24
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106283225
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 64532366
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172
2-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64523521
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 64523130
1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 106039910
3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106283395
1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 64545613
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618296
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 64523324) is 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCCc2ncn[nH]2)C1.
What is the InChIKey of 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SNMFBKPJYLNOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-12(10(18)19)4-6-17(7-12)11(20)13-5-3-9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,18,19)(H,14,15,16).
What are the key properties of 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).