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

C15H16FN5O2 — CID 134796230

IUPAC3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C15H16FN5O2/c1-9(22)17-8-14-20-19-13-7-6-12(21(13)14)15(23)18-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,17,22)(H,18,23)
InChIKeyHHJVDODZVKVLLV-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.18
Rot. Bonds4

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

3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134796230) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134796230
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC Name3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C15H16FN5O2/c1-9(22)17-8-14-20-19-13-7-6-12(21(13)14)15(23)18-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,17,22)(H,18,23)
InChIKeyHHJVDODZVKVLLV-UHFFFAOYSA-N
XLogP1.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134796230) is 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)NCc1nnc2n1C(C(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is HHJVDODZVKVLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2/c1-9(22)17-8-14-20-19-13-7-6-12(21(13)14)15(23)18-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,17,22)(H,18,23).
What are the key properties of 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134796230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).