1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H10F3N5O3 — CID 114388641

IUPAC1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O3/c11-10(12,13)9(6(19)20)1-4-18(5-9)8(21)16-7-14-2-3-15-17-7/h2-3H,1,4-5H2,(H,19,20)(H,14,16,17,21)
InChIKeyJGAQVCTZMURRDU-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.74
Rot. Bonds2

About 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114388641) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114388641
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O3/c11-10(12,13)9(6(19)20)1-4-18(5-9)8(21)16-7-14-2-3-15-17-7/h2-3H,1,4-5H2,(H,19,20)(H,14,16,17,21)
InChIKeyJGAQVCTZMURRDU-UHFFFAOYSA-N
XLogP0.74
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114388641) is 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(Nc1nccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JGAQVCTZMURRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c11-10(12,13)9(6(19)20)1-4-18(5-9)8(21)16-7-14-2-3-15-17-7/h2-3H,1,4-5H2,(H,19,20)(H,14,16,17,21).
What are the key properties of 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazin-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114388641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).