4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

C26H24Cl2N6O — CID 133081671

IUPAC4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ncnn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C26H24Cl2N6O/c27-22-7-4-8-23(28)24(22)31-26(35)33-15-13-32(14-16-33)21-11-9-20(10-12-21)25-29-18-30-34(25)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,31,35)
InChIKeyNMHCYTCDKZSBPU-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.65
Rot. Bonds5

About 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 133081671) has the molecular formula C26H24Cl2N6O and a molecular weight of 507.43 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
PubChem CID133081671
Molecular FormulaC26H24Cl2N6O
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Name4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ncnn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C26H24Cl2N6O/c27-22-7-4-8-23(28)24(22)31-26(35)33-15-13-32(14-16-33)21-11-9-20(10-12-21)25-29-18-30-34(25)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,31,35)
InChIKeyNMHCYTCDKZSBPU-UHFFFAOYSA-N
XLogP5.65
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 126542674
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
4-(2-chlorophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 3669045
1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
CID 160658958
N-(2-chloro-6-fluorophenyl)-4-phenylpiperazine-1-carboxamide
CID 108896638
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-(2-chloro-6-methylphenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 86795696
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (CID 133081671) is 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ncnn3Cc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is NMHCYTCDKZSBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O/c27-22-7-4-8-23(28)24(22)31-26(35)33-15-13-32(14-16-33)21-11-9-20(10-12-21)25-29-18-30-34(25)17-19-5-2-1-3-6-19/h1-12,18H,13-17H2,(H,31,35).
What are the key properties of 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 133081671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).