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

C21H17Cl2F3N6O2 — CID 145075295

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H17Cl2F3N6O2/c22-14-7-5-13(6-8-14)19-29-31(20(34)30(19)10-9-21(24,25)26)11-17-27-18(12-33)32(28-17)16-4-2-1-3-15(16)23/h1-8,33H,9-12H2
InChIKeyVDVWLVNRUMMOGT-UHFFFAOYSA-N
MW513.31 g/mol
LogP4.09
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 145075295) has the molecular formula C21H17Cl2F3N6O2 and a molecular weight of 513.31 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID145075295
Molecular FormulaC21H17Cl2F3N6O2
Molecular Weight513.31 g/mol
Exact Mass512.07
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H17Cl2F3N6O2/c22-14-7-5-13(6-8-14)19-29-31(20(34)30(19)10-9-21(24,25)26)11-17-27-18(12-33)32(28-17)16-4-2-1-3-15(16)23/h1-8,33H,9-12H2
InChIKeyVDVWLVNRUMMOGT-UHFFFAOYSA-N
XLogP4.09
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 145075295) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is VDVWLVNRUMMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O2/c22-14-7-5-13(6-8-14)19-29-31(20(34)30(19)10-9-21(24,25)26)11-17-27-18(12-33)32(28-17)16-4-2-1-3-15(16)23/h1-8,33H,9-12H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-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-(2-chlorophenyl)-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 513.31 g/mol, XLogP of 4.09, 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-(2-chlorophenyl)-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 145075295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).