5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C21H17ClF4N6O2 — CID 145075303

IUPAC5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(CO)n(-c3cccc(F)c3)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H17ClF4N6O2/c22-14-6-4-13(5-7-14)19-29-31(20(34)30(19)9-8-21(24,25)26)11-17-27-18(12-33)32(28-17)16-3-1-2-15(23)10-16/h1-7,10,33H,8-9,11-12H2
InChIKeyLOHKDAYDCQICKS-UHFFFAOYSA-N
MW496.85 g/mol
LogP3.58
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 145075303) has the molecular formula C21H17ClF4N6O2 and a molecular weight of 496.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID145075303
Molecular FormulaC21H17ClF4N6O2
Molecular Weight496.85 g/mol
Exact Mass496.10
IUPAC Name5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(CO)n(-c3cccc(F)c3)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H17ClF4N6O2/c22-14-6-4-13(5-7-14)19-29-31(20(34)30(19)9-8-21(24,25)26)11-17-27-18(12-33)32(28-17)16-3-1-2-15(23)10-16/h1-7,10,33H,8-9,11-12H2
InChIKeyLOHKDAYDCQICKS-UHFFFAOYSA-N
XLogP3.58
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 145075303) is 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(CO)n(-c3cccc(F)c3)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is LOHKDAYDCQICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O2/c22-14-6-4-13(5-7-14)19-29-31(20(34)30(19)9-8-21(24,25)26)11-17-27-18(12-33)32(28-17)16-3-1-2-15(23)10-16/h1-7,10,33H,8-9,11-12H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 496.85 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 145075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).