2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

C23H14Cl4F2N4O — CID 25195000

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
InChIInChI=1S/C23H14Cl4F2N4O/c24-13-1-4-16(18(26)8-13)22-23(17-5-2-14(25)9-19(17)27)32-33(31-22)11-21(34)30-10-12-7-15(28)3-6-20(12)29/h1-9H,10-11H2,(H,30,34)
InChIKeyGIBDUBNVECNSLR-UHFFFAOYSA-N
MW542.20 g/mol
LogP6.82
Rot. Bonds6

About 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 25195000) has the molecular formula C23H14Cl4F2N4O and a molecular weight of 542.20 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
PubChem CID25195000
Molecular FormulaC23H14Cl4F2N4O
Molecular Weight542.20 g/mol
Exact Mass539.99
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
InChIInChI=1S/C23H14Cl4F2N4O/c24-13-1-4-16(18(26)8-13)22-23(17-5-2-14(25)9-19(17)27)32-33(31-22)11-21(34)30-10-12-7-15(28)3-6-20(12)29/h1-9H,10-11H2,(H,30,34)
InChIKeyGIBDUBNVECNSLR-UHFFFAOYSA-N
XLogP6.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.20
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (CID 25195000) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The InChIKey is GIBDUBNVECNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl4F2N4O/c24-13-1-4-16(18(26)8-13)22-23(17-5-2-14(25)9-19(17)27)32-33(31-22)11-21(34)30-10-12-7-15(28)3-6-20(12)29/h1-9H,10-11H2,(H,30,34).
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 542.20 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 25195000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).