2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide

C11H16F3N5O — CID 79797537

IUPAC2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(NC(=O)C(C)(N)C(F)(F)F)c1nnc2n1CCC2
InChIInChI=1S/C11H16F3N5O/c1-6(8-18-17-7-4-3-5-19(7)8)16-9(20)10(2,15)11(12,13)14/h6H,3-5,15H2,1-2H3,(H,16,20)
InChIKeyBHOKHZGSVRCKAO-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.68
Rot. Bonds3

About 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79797537) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79797537
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(NC(=O)C(C)(N)C(F)(F)F)c1nnc2n1CCC2
InChIInChI=1S/C11H16F3N5O/c1-6(8-18-17-7-4-3-5-19(7)8)16-9(20)10(2,15)11(12,13)14/h6H,3-5,15H2,1-2H3,(H,16,20)
InChIKeyBHOKHZGSVRCKAO-UHFFFAOYSA-N
XLogP0.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide (CID 79797537) is 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide is CC(NC(=O)C(C)(N)C(F)(F)F)c1nnc2n1CCC2.
What is the InChIKey of 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is BHOKHZGSVRCKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-6(8-18-17-7-4-3-5-19(7)8)16-9(20)10(2,15)11(12,13)14/h6H,3-5,15H2,1-2H3,(H,16,20).
What are the key properties of 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 291.28 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79797537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).