1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile

C10H11Cl2N5O — CID 68742162

IUPAC1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C10H11Cl2N5O/c11-9-14-10(12)17(15-9)6-8(18)16-3-1-7(5-13)2-4-16/h7H,1-4,6H2
InChIKeyUTWIPBLXZDPNHW-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.35
Rot. Bonds2

About 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile

1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile (PubChem CID 68742162) has the molecular formula C10H11Cl2N5O and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
PubChem CID68742162
Molecular FormulaC10H11Cl2N5O
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C10H11Cl2N5O/c11-9-14-10(12)17(15-9)6-8(18)16-3-1-7(5-13)2-4-16/h7H,1-4,6H2
InChIKeyUTWIPBLXZDPNHW-UHFFFAOYSA-N
XLogP1.35
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 656255
1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]-4-methylpiperidine
CID 9420671
1-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
CID 68743105
1-[2-(3,5-Dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
CID 87559984
2-(3-Iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 9419521
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421024
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421029
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421032
1-(4-Methylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 39903775
4-Methyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
CID 104039575
1-[2-(1,2,4-Triazol-1-yl)acetyl]piperidine-2-carbonitrile
CID 108111832
1-[2-(1,2,4-Triazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 108111837

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile (CID 68742162) is 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1.
What is the InChIKey of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile?
The InChIKey is UTWIPBLXZDPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N5O/c11-9-14-10(12)17(15-9)6-8(18)16-3-1-7(5-13)2-4-16/h7H,1-4,6H2.
What are the key properties of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile?
1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile has a molecular weight of 288.14 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 68742162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).