1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine

C24H30ClN5 — CID 142723808

IUPAC1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCC(C)n3nncc3-c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C24H30ClN5/c1-18-8-9-21(16-19(18)2)29-14-12-28(13-15-29)11-10-20(3)30-24(17-26-27-30)22-6-4-5-7-23(22)25/h4-9,16-17,20H,10-15H2,1-3H3
InChIKeyOGBHZCYDYPIKQW-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.99
Rot. Bonds6

About 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine

1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine (PubChem CID 142723808) has the molecular formula C24H30ClN5 and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine
PubChem CID142723808
Molecular FormulaC24H30ClN5
Molecular Weight423.99 g/mol
Exact Mass423.22
IUPAC Name1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCC(C)n3nncc3-c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C24H30ClN5/c1-18-8-9-21(16-19(18)2)29-14-12-28(13-15-29)11-10-20(3)30-24(17-26-27-30)22-6-4-5-7-23(22)25/h4-9,16-17,20H,10-15H2,1-3H3
InChIKeyOGBHZCYDYPIKQW-UHFFFAOYSA-N
XLogP4.99
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine?
The IUPAC name of 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine (CID 142723808) is 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine?
The canonical SMILES for 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine is Cc1ccc(N2CCN(CCC(C)n3nncc3-c3ccccc3Cl)CC2)cc1C.
What is the InChIKey of 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine?
The InChIKey is OGBHZCYDYPIKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5/c1-18-8-9-21(16-19(18)2)29-14-12-28(13-15-29)11-10-20(3)30-24(17-26-27-30)22-6-4-5-7-23(22)25/h4-9,16-17,20H,10-15H2,1-3H3.
What are the key properties of 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine?
1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine has a molecular weight of 423.99 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-chlorophenyl)triazol-1-yl]butyl]-4-(3,4-dimethylphenyl)piperazine is sourced from PubChem (CID 142723808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).