2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3N5O3 — CID 80685202

IUPAC2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O3/c1-17-6-15-7(16-17)2-3-14-9(21)18(4-8(19)20)5-10(11,12)13/h6H,2-5H2,1H3,(H,14,21)(H,19,20)
InChIKeyAHLJOVXFQOCBBZ-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.02
Rot. Bonds6

About 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 80685202) has the molecular formula C10H14F3N5O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID80685202
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O3/c1-17-6-15-7(16-17)2-3-14-9(21)18(4-8(19)20)5-10(11,12)13/h6H,2-5H2,1H3,(H,14,21)(H,19,20)
InChIKeyAHLJOVXFQOCBBZ-UHFFFAOYSA-N
XLogP0.02
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 80685202) is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cnc(CCNC(=O)N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AHLJOVXFQOCBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-17-6-15-7(16-17)2-3-14-9(21)18(4-8(19)20)5-10(11,12)13/h6H,2-5H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.25 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 80685202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).