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

C12H19N5O3 — CID 63722185

IUPAC4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCCc2nncn2C)CC1C(=O)O
InChIInChI=1S/C12H19N5O3/c1-8-5-17(6-9(8)11(18)19)12(20)13-4-3-10-15-14-7-16(10)2/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyYVEVXDPNHLAGTM-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.28
Rot. Bonds4

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

4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63722185) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63722185
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCCc2nncn2C)CC1C(=O)O
InChIInChI=1S/C12H19N5O3/c1-8-5-17(6-9(8)11(18)19)12(20)13-4-3-10-15-14-7-16(10)2/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyYVEVXDPNHLAGTM-UHFFFAOYSA-N
XLogP-0.28
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63332330
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744300
(4R)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63330040
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78930077
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238975
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
4-methyl-1-(2-phenoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721310
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63722185) is 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)NCCc2nncn2C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YVEVXDPNHLAGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8-5-17(6-9(8)11(18)19)12(20)13-4-3-10-15-14-7-16(10)2/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19).
What are the key properties of 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).