3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C11H14F3N5O2 — CID 134798160

IUPAC3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C11H14F3N5O2/c1-6(20)15-4-9-18-17-8-3-2-7(19(8)9)10(21)16-5-11(12,13)14/h7H,2-5H2,1H3,(H,15,20)(H,16,21)
InChIKeyCCZKCHKEEIUXQE-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.08
Rot. Bonds4

About 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134798160) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134798160
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C11H14F3N5O2/c1-6(20)15-4-9-18-17-8-3-2-7(19(8)9)10(21)16-5-11(12,13)14/h7H,2-5H2,1H3,(H,15,20)(H,16,21)
InChIKeyCCZKCHKEEIUXQE-UHFFFAOYSA-N
XLogP0.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134798160) is 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)NCc1nnc2n1C(C(=O)NCC(F)(F)F)CC2.
What is the InChIKey of 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is CCZKCHKEEIUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c1-6(20)15-4-9-18-17-8-3-2-7(19(8)9)10(21)16-5-11(12,13)14/h7H,2-5H2,1H3,(H,15,20)(H,16,21).
What are the key properties of 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 305.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134798160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).