(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone

C20H20ClN5O — CID 20973793

IUPAC(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-7-4-8-18(13-17)26-15-19(22-23-26)20(27)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2
InChIKeyOYSLSILXSBIALT-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.88
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone (PubChem CID 20973793) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone
PubChem CID20973793
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-7-4-8-18(13-17)26-15-19(22-23-26)20(27)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2
InChIKeyOYSLSILXSBIALT-UHFFFAOYSA-N
XLogP2.88
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone (CID 20973793) is (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone is O=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The InChIKey is OYSLSILXSBIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-17-7-4-8-18(13-17)26-15-19(22-23-26)20(27)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone has a molecular weight of 381.87 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 20973793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).