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

C17H21Cl2N5O — CID 119560575

IUPAC[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCCc1nc(C(=O)N2CCC(NC)CC2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N5O/c1-3-14-21-16(17(25)23-9-7-11(20-2)8-10-23)22-24(14)15-12(18)5-4-6-13(15)19/h4-6,11,20H,3,7-10H2,1-2H3
InChIKeyBAIRGMIAJWLOQF-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.96
Rot. Bonds4

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

[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119560575) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119560575
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCCc1nc(C(=O)N2CCC(NC)CC2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N5O/c1-3-14-21-16(17(25)23-9-7-11(20-2)8-10-23)22-24(14)15-12(18)5-4-6-13(15)19/h4-6,11,20H,3,7-10H2,1-2H3
InChIKeyBAIRGMIAJWLOQF-UHFFFAOYSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119410071
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119593548
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
(4-aminopiperidin-1-yl)-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 119376894
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488771
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607
(2-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728656
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119413479
3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249708

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone (CID 119560575) is [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone is CCc1nc(C(=O)N2CCC(NC)CC2)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is BAIRGMIAJWLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O/c1-3-14-21-16(17(25)23-9-7-11(20-2)8-10-23)22-24(14)15-12(18)5-4-6-13(15)19/h4-6,11,20H,3,7-10H2,1-2H3.
What are the key properties of [1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 382.30 g/mol, XLogP of 2.96, 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-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119560575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).