1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C16H16Cl2N6O — CID 126841222

IUPAC1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C16H16Cl2N6O/c1-11-8-22(14-6-12(17)2-3-13(14)18)4-5-24(11)16(25)9-23-10-20-15(7-19)21-23/h2-3,6,10-11H,4-5,8-9H2,1H3
InChIKeyHBHBIUTVPCJHFX-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.19
Rot. Bonds3

About 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 126841222) has the molecular formula C16H16Cl2N6O and a molecular weight of 379.25 g/mol. Its IUPAC name is 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID126841222
Molecular FormulaC16H16Cl2N6O
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Name1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C16H16Cl2N6O/c1-11-8-22(14-6-12(17)2-3-13(14)18)4-5-24(11)16(25)9-23-10-20-15(7-19)21-23/h2-3,6,10-11H,4-5,8-9H2,1H3
InChIKeyHBHBIUTVPCJHFX-UHFFFAOYSA-N
XLogP2.19
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 126841222) is 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)Cn1cnc(C#N)n1.
What is the InChIKey of 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is HBHBIUTVPCJHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O/c1-11-8-22(14-6-12(17)2-3-13(14)18)4-5-24(11)16(25)9-23-10-20-15(7-19)21-23/h2-3,6,10-11H,4-5,8-9H2,1H3.
What are the key properties of 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 379.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 126841222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).