[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone

C18H23Cl2N5O — CID 119488771

IUPAC[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2nc(C(C)C)n(-c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C18H23Cl2N5O/c1-11(2)17-22-16(18(26)24-9-5-6-12(10-24)21-3)23-25(17)15-13(19)7-4-8-14(15)20/h4,7-8,11-12,21H,5-6,9-10H2,1-3H3
InChIKeyGKJPUORVIZNWRJ-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.52
Rot. Bonds4

About [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone

[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone (PubChem CID 119488771) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
PubChem CID119488771
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2nc(C(C)C)n(-c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C18H23Cl2N5O/c1-11(2)17-22-16(18(26)24-9-5-6-12(10-24)21-3)23-25(17)15-13(19)7-4-8-14(15)20/h4,7-8,11-12,21H,5-6,9-10H2,1-3H3
InChIKeyGKJPUORVIZNWRJ-UHFFFAOYSA-N
XLogP3.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119593548
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575
(3-chloro-2-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 81265224
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637636
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119413479

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone (CID 119488771) is [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone is CNC1CCCN(C(=O)c2nc(C(C)C)n(-c3c(Cl)cccc3Cl)n2)C1.
What is the InChIKey of [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone?
The InChIKey is GKJPUORVIZNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O/c1-11(2)17-22-16(18(26)24-9-5-6-12(10-24)21-3)23-25(17)15-13(19)7-4-8-14(15)20/h4,7-8,11-12,21H,5-6,9-10H2,1-3H3.
What are the key properties of [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone?
[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 396.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119488771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).