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

C8H10F3N5O3 — CID 79266135

IUPAC2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-16(2-6(17)18)7(19)12-1-5-13-4-14-15-5/h4H,1-3H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyAQALHZMFSZWWDI-UHFFFAOYSA-N
MW281.19 g/mol
LogP-0.04
Rot. Bonds5

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

2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266135) has the molecular formula C8H10F3N5O3 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266135
Molecular FormulaC8H10F3N5O3
Molecular Weight281.19 g/mol
Exact Mass281.07
IUPAC Name2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-16(2-6(17)18)7(19)12-1-5-13-4-14-15-5/h4H,1-3H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyAQALHZMFSZWWDI-UHFFFAOYSA-N
XLogP-0.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266135) is 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AQALHZMFSZWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O3/c9-8(10,11)3-16(2-6(17)18)7(19)12-1-5-13-4-14-15-5/h4H,1-3H2,(H,12,19)(H,17,18)(H,13,14,15).
What are the key properties of 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.19 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).