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

C23H15Cl5N4O — CID 44571642

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl5N4O/c24-14-3-1-13(2-4-14)11-29-21(33)12-32-30-22(17-7-5-15(25)9-19(17)27)23(31-32)18-8-6-16(26)10-20(18)28/h1-10H,11-12H2,(H,29,33)
InChIKeyNEGKWBFVVPQGGS-UHFFFAOYSA-N
MW540.67 g/mol
LogP7.20
Rot. Bonds6

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

2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 44571642) has the molecular formula C23H15Cl5N4O and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID44571642
Molecular FormulaC23H15Cl5N4O
Molecular Weight540.67 g/mol
Exact Mass537.97
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl5N4O/c24-14-3-1-13(2-4-14)11-29-21(33)12-32-30-22(17-7-5-15(25)9-19(17)27)23(31-32)18-8-6-16(26)10-20(18)28/h1-10H,11-12H2,(H,29,33)
InChIKeyNEGKWBFVVPQGGS-UHFFFAOYSA-N
XLogP7.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 57.20
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-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 44571642) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is NEGKWBFVVPQGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl5N4O/c24-14-3-1-13(2-4-14)11-29-21(33)12-32-30-22(17-7-5-15(25)9-19(17)27)23(31-32)18-8-6-16(26)10-20(18)28/h1-10H,11-12H2,(H,29,33).
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 540.67 g/mol, XLogP of 7.20, 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-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 44571642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).