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

C22H18Cl2F3N7O2 — CID 129090471

IUPAC2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=O)Cn1nc(-c2ccccc2Cl)nc1Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C22H18Cl2F3N7O2/c23-14-7-5-13(6-8-14)20-31-34(21(36)32(20)10-9-22(25,26)27)12-18-29-19(30-33(18)11-17(28)35)15-3-1-2-4-16(15)24/h1-8H,9-12H2,(H2,28,35)
InChIKeyAUILJODLUZNHKG-UHFFFAOYSA-N
MW540.33 g/mol
LogP3.76
Rot. Bonds8

About 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide

2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 129090471) has the molecular formula C22H18Cl2F3N7O2 and a molecular weight of 540.33 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
PubChem CID129090471
Molecular FormulaC22H18Cl2F3N7O2
Molecular Weight540.33 g/mol
Exact Mass539.09
IUPAC Name2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=O)Cn1nc(-c2ccccc2Cl)nc1Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C22H18Cl2F3N7O2/c23-14-7-5-13(6-8-14)20-31-34(21(36)32(20)10-9-22(25,26)27)12-18-29-19(30-33(18)11-17(28)35)15-3-1-2-4-16(15)24/h1-8H,9-12H2,(H2,28,35)
InChIKeyAUILJODLUZNHKG-UHFFFAOYSA-N
XLogP3.76
TPSA113.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide (CID 129090471) is 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide is NC(=O)Cn1nc(-c2ccccc2Cl)nc1Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The InChIKey is AUILJODLUZNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O2/c23-14-7-5-13(6-8-14)20-31-34(21(36)32(20)10-9-22(25,26)27)12-18-29-19(30-33(18)11-17(28)35)15-3-1-2-4-16(15)24/h1-8H,9-12H2,(H2,28,35).
What are the key properties of 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 540.33 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 129090471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).