2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone

C21H18Cl4N4O — CID 44571487

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIInChI=1S/C21H18Cl4N4O/c22-13-4-6-15(17(24)10-13)20-21(16-7-5-14(23)11-18(16)25)27-29(26-20)12-19(30)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9,12H2
InChIKeyXTLDZHVEQHHQBL-UHFFFAOYSA-N
MW484.21 g/mol
LogP6.24
Rot. Bonds4

About 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone

2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone (PubChem CID 44571487) has the molecular formula C21H18Cl4N4O and a molecular weight of 484.21 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone
PubChem CID44571487
Molecular FormulaC21H18Cl4N4O
Molecular Weight484.21 g/mol
Exact Mass482.02
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIInChI=1S/C21H18Cl4N4O/c22-13-4-6-15(17(24)10-13)20-21(16-7-5-14(23)11-18(16)25)27-29(26-20)12-19(30)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9,12H2
InChIKeyXTLDZHVEQHHQBL-UHFFFAOYSA-N
XLogP6.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.21
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(4-fluorobenzyl)acetamide
CID 44571565
N-benzyl-2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetamide
CID 25194977
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2-fluorobenzyl)acetamide
CID 25194999
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2,5-difluorobenzyl)acetamide
CID 25195000
N-benzyl-2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetamide
CID 44571527
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-cyclohexylacetamide
CID 44571528
2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2-fluorobenzyl)acetamide
CID 44571564
2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(4-fluorobenzyl)acetamide
CID 44571566
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(3-fluorobenzyl)acetamide
CID 44571567
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2-chlorobenzyl)acetamide
CID 44571641
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(4-chlorobenzyl)acetamide
CID 44571642
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-phenylacetamide
CID 44571692

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone (CID 44571487) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is XTLDZHVEQHHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4N4O/c22-13-4-6-15(17(24)10-13)20-21(16-7-5-14(23)11-18(16)25)27-29(26-20)12-19(30)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9,12H2.
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone?
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 484.21 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 44571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).