2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3N5O3 — CID 79265906

IUPAC2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ncn[nH]1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-16(2-6-13-5-14-15-6)8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyGACOKCZELXJBQF-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.31
Rot. Bonds5

About 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265906) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265906
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ncn[nH]1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-16(2-6-13-5-14-15-6)8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyGACOKCZELXJBQF-UHFFFAOYSA-N
XLogP0.31
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265906) is 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1ncn[nH]1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GACOKCZELXJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-16(2-6-13-5-14-15-6)8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,18,19)(H,13,14,15).
What are the key properties of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.22 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).