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

C23H16Cl4N4O — CID 25194977

IUPACN-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIInChI=1S/C23H16Cl4N4O/c24-15-6-8-17(19(26)10-15)22-23(18-9-7-16(25)11-20(18)27)30-31(29-22)13-21(32)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,32)
InChIKeyRTOCYQSEVYHQOW-UHFFFAOYSA-N
MW506.22 g/mol
LogP6.54
Rot. Bonds6

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

N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide (PubChem CID 25194977) has the molecular formula C23H16Cl4N4O and a molecular weight of 506.22 g/mol. Its IUPAC name is N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide
PubChem CID25194977
Molecular FormulaC23H16Cl4N4O
Molecular Weight506.22 g/mol
Exact Mass504.01
IUPAC NameN-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIInChI=1S/C23H16Cl4N4O/c24-15-6-8-17(19(26)10-15)22-23(18-9-7-16(25)11-20(18)27)30-31(29-22)13-21(32)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,32)
InChIKeyRTOCYQSEVYHQOW-UHFFFAOYSA-N
XLogP6.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide (CID 25194977) is N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The InChIKey is RTOCYQSEVYHQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl4N4O/c24-15-6-8-17(19(26)10-15)22-23(18-9-7-16(25)11-20(18)27)30-31(29-22)13-21(32)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,32).
What are the key properties of N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide?
N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide has a molecular weight of 506.22 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide is sourced from PubChem (CID 25194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).