1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone

C17H22Cl2N6O — CID 76683576

IUPAC1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-13(26)24-8-6-23(7-9-24)5-4-20-17-12-25(22-21-17)11-14-2-3-15(18)16(19)10-14/h2-3,10,12,20H,4-9,11H2,1H3
InChIKeyTWCQOWCGRUOCNF-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone (PubChem CID 76683576) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone
PubChem CID76683576
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-13(26)24-8-6-23(7-9-24)5-4-20-17-12-25(22-21-17)11-14-2-3-15(18)16(19)10-14/h2-3,10,12,20H,4-9,11H2,1H3
InChIKeyTWCQOWCGRUOCNF-UHFFFAOYSA-N
XLogP2.21
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone (CID 76683576) is 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCNc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1.
What is the InChIKey of 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is TWCQOWCGRUOCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O/c1-13(26)24-8-6-23(7-9-24)5-4-20-17-12-25(22-21-17)11-14-2-3-15(18)16(19)10-14/h2-3,10,12,20H,4-9,11H2,1H3.
What are the key properties of 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 397.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]amino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 76683576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).