1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide

C25H30Cl2N6O — CID 11569619

IUPAC1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C25H30Cl2N6O/c1-19-24(29-30-33(19)18-20-8-3-2-4-9-20)25(34)28-12-5-6-13-31-14-16-32(17-15-31)22-11-7-10-21(26)23(22)27/h2-4,7-11H,5-6,12-18H2,1H3,(H,28,34)
InChIKeyAARWRAFDYZSYPD-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.27
Rot. Bonds9

About 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (PubChem CID 11569619) has the molecular formula C25H30Cl2N6O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
PubChem CID11569619
Molecular FormulaC25H30Cl2N6O
Molecular Weight501.46 g/mol
Exact Mass500.19
IUPAC Name1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C25H30Cl2N6O/c1-19-24(29-30-33(19)18-20-8-3-2-4-9-20)25(34)28-12-5-6-13-31-14-16-32(17-15-31)22-11-7-10-21(26)23(22)27/h2-4,7-11H,5-6,12-18H2,1H3,(H,28,34)
InChIKeyAARWRAFDYZSYPD-UHFFFAOYSA-N
XLogP4.27
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (CID 11569619) is 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The InChIKey is AARWRAFDYZSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O/c1-19-24(29-30-33(19)18-20-8-3-2-4-9-20)25(34)28-12-5-6-13-31-14-16-32(17-15-31)22-11-7-10-21(26)23(22)27/h2-4,7-11H,5-6,12-18H2,1H3,(H,28,34).
What are the key properties of 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide has a molecular weight of 501.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).