(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone

C21H23N5O — CID 42880815

IUPAC(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C21H23N5O/c1-17-22-20(23-26(17)19-10-6-3-7-11-19)21(27)25-14-12-24(13-15-25)16-18-8-4-2-5-9-18/h2-11H,12-16H2,1H3
InChIKeyCQKWENUSYSLVFR-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.53
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone

(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 42880815) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
PubChem CID42880815
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C21H23N5O/c1-17-22-20(23-26(17)19-10-6-3-7-11-19)21(27)25-14-12-24(13-15-25)16-18-8-4-2-5-9-18/h2-11H,12-16H2,1H3
InChIKeyCQKWENUSYSLVFR-UHFFFAOYSA-N
XLogP2.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 17434566
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 60508151
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905502
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827255
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 87030566
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 42880944

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone (CID 42880815) is (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is CQKWENUSYSLVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-17-22-20(23-26(17)19-10-6-3-7-11-19)21(27)25-14-12-24(13-15-25)16-18-8-4-2-5-9-18/h2-11H,12-16H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 2.53, 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)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 42880815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).