2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H12F3N5O3 — CID 79790889

IUPAC2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cn(C2CNC2)nn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N5O3/c1-9(8(20)21,10(11,12)13)15-7(19)6-4-18(17-16-6)5-2-14-3-5/h4-5,14H,2-3H2,1H3,(H,15,19)(H,20,21)
InChIKeyJEHARKHDEHKHHR-UHFFFAOYSA-N
MW307.23 g/mol
LogP-0.44
Rot. Bonds4

About 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790889) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790889
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cn(C2CNC2)nn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N5O3/c1-9(8(20)21,10(11,12)13)15-7(19)6-4-18(17-16-6)5-2-14-3-5/h4-5,14H,2-3H2,1H3,(H,15,19)(H,20,21)
InChIKeyJEHARKHDEHKHHR-UHFFFAOYSA-N
XLogP-0.44
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790889) is 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cn(C2CNC2)nn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JEHARKHDEHKHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c1-9(8(20)21,10(11,12)13)15-7(19)6-4-18(17-16-6)5-2-14-3-5/h4-5,14H,2-3H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 307.23 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).