N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide

C9H11F3N4O — CID 60707623

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O/c1-15(8(17)9(10,11)12)5-7-14-13-6-3-2-4-16(6)7/h2-5H2,1H3
InChIKeyUWLVHVZYQAYXJZ-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.75
Rot. Bonds2

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 60707623) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID60707623
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O/c1-15(8(17)9(10,11)12)5-7-14-13-6-3-2-4-16(6)7/h2-5H2,1H3
InChIKeyUWLVHVZYQAYXJZ-UHFFFAOYSA-N
XLogP0.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide (CID 60707623) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide is CN(Cc1nnc2n1CCC2)C(=O)C(F)(F)F.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is UWLVHVZYQAYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c1-15(8(17)9(10,11)12)5-7-14-13-6-3-2-4-16(6)7/h2-5H2,1H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 248.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 60707623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).