1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H12F3N5O3 — CID 64525105

IUPAC1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9(7(19)20)1-2-18(4-9)8(21)14-3-6-15-5-16-17-6/h5H,1-4H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyQLCPCAWQWISXRM-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.35
Rot. Bonds3

About 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 64525105) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID64525105
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9(7(19)20)1-2-18(4-9)8(21)14-3-6-15-5-16-17-6/h5H,1-4H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyQLCPCAWQWISXRM-UHFFFAOYSA-N
XLogP0.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 64525105) is 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCc1ncn[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QLCPCAWQWISXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c11-10(12,13)9(7(19)20)1-2-18(4-9)8(21)14-3-6-15-5-16-17-6/h5H,1-4H2,(H,14,21)(H,19,20)(H,15,16,17).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64525105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).