cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone

C21H19FN4O3S — CID 166181970

IUPACcyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone
SMILESO=C(C1CC1)C1CN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CCO1
InChIInChI=1S/C21H19FN4O3S/c22-14-5-7-15(8-6-14)26-20(17-2-1-11-30-17)23-19(24-26)21(28)25-9-10-29-16(12-25)18(27)13-3-4-13/h1-2,5-8,11,13,16H,3-4,9-10,12H2
InChIKeyARFHLGVKIMYOAF-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.95
Rot. Bonds5

About cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone

cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone (PubChem CID 166181970) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone
PubChem CID166181970
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Namecyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone
SMILESO=C(C1CC1)C1CN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CCO1
InChIInChI=1S/C21H19FN4O3S/c22-14-5-7-15(8-6-14)26-20(17-2-1-11-30-17)23-19(24-26)21(28)25-9-10-29-16(12-25)18(27)13-3-4-13/h1-2,5-8,11,13,16H,3-4,9-10,12H2
InChIKeyARFHLGVKIMYOAF-UHFFFAOYSA-N
XLogP2.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone?
The IUPAC name of cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone (CID 166181970) is cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone is O=C(C1CC1)C1CN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CCO1.
What is the InChIKey of cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone?
The InChIKey is ARFHLGVKIMYOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-14-5-7-15(8-6-14)26-20(17-2-1-11-30-17)23-19(24-26)21(28)25-9-10-29-16(12-25)18(27)13-3-4-13/h1-2,5-8,11,13,16H,3-4,9-10,12H2.
What are the key properties of cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone?
cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone has a molecular weight of 426.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone is sourced from PubChem (CID 166181970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).