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

C21H20Cl2N4O — CID 44572044

IUPAC2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-8-4-15(5-9-17)20-21(16-6-10-18(23)11-7-16)27(25-24-20)14-19(28)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2
InChIKeyZDCYFWQKNORWTH-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.93
Rot. Bonds4

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

2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 44572044) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID44572044
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-8-4-15(5-9-17)20-21(16-6-10-18(23)11-7-16)27(25-24-20)14-19(28)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2
InChIKeyZDCYFWQKNORWTH-UHFFFAOYSA-N
XLogP4.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.93
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)-1-(piperidin-1-yl)ethanone
CID 44571487
N-benzyl-2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetamide
CID 44571527
(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53319825
Butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
CID 44572043
1-Benzyl-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)triazole
CID 76315383
5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-1-propyltriazole
CID 76319050
2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide
CID 44571484
CHO-MSK-00c5269a-5
CID 156906977
1-Benzyl-5-(4-chlorophenyl)-4-phenyltriazole
CID 24864409
5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-1-prop-2-enyltriazole
CID 76319049
5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-1-hexyltriazole
CID 76326270
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-[(Z)-hex-2-enyl]triazole
CID 76333530

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone (CID 44572044) is 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZDCYFWQKNORWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-17-8-4-15(5-9-17)20-21(16-6-10-18(23)11-7-16)27(25-24-20)14-19(28)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2.
What are the key properties of 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone?
2-[4,5-bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 415.32 g/mol, XLogP of 4.93, 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(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 44572044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).