2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide

C23H15Cl4FN4O — CID 44571567

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1
InChIInChI=1S/C23H15Cl4FN4O/c24-14-4-6-17(19(26)9-14)22-23(18-7-5-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-2-1-3-16(28)8-13/h1-10H,11-12H2,(H,29,33)
InChIKeyUNEWEJDSFZFHCH-UHFFFAOYSA-N
MW524.21 g/mol
LogP6.68
Rot. Bonds6

About 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 44571567) has the molecular formula C23H15Cl4FN4O and a molecular weight of 524.21 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID44571567
Molecular FormulaC23H15Cl4FN4O
Molecular Weight524.21 g/mol
Exact Mass522.00
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1
InChIInChI=1S/C23H15Cl4FN4O/c24-14-4-6-17(19(26)9-14)22-23(18-7-5-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-2-1-3-16(28)8-13/h1-10H,11-12H2,(H,29,33)
InChIKeyUNEWEJDSFZFHCH-UHFFFAOYSA-N
XLogP6.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.21
LogP ≤ 56.68
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-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 44571567) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is UNEWEJDSFZFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4FN4O/c24-14-4-6-17(19(26)9-14)22-23(18-7-5-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-2-1-3-16(28)8-13/h1-10H,11-12H2,(H,29,33).
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 524.21 g/mol, XLogP of 6.68, 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-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 44571567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).