(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone

C28H29N5O — CID 42880944

IUPAC(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C)c1N1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H29N5O/c1-21-10-9-11-22(2)26(21)31-16-18-32(19-17-31)28(34)27-29-25(20-23-12-5-3-6-13-23)33(30-27)24-14-7-4-8-15-24/h3-15H,16-20H2,1-2H3
InChIKeyDAHDSBHNLDWPSC-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.44
Rot. Bonds5

About (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone

(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 42880944) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID42880944
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C)c1N1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H29N5O/c1-21-10-9-11-22(2)26(21)31-16-18-32(19-17-31)28(34)27-29-25(20-23-12-5-3-6-13-23)33(30-27)24-14-7-4-8-15-24/h3-15H,16-20H2,1-2H3
InChIKeyDAHDSBHNLDWPSC-UHFFFAOYSA-N
XLogP4.44
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
CID 42692813
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 42692847
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
5-benzyl-N-(1-methylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692844
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
5-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42880948
4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59532178
5-benzyl-1-phenyl-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692840
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone (CID 42880944) is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(C)c1N1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is DAHDSBHNLDWPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-21-10-9-11-22(2)26(21)31-16-18-32(19-17-31)28(34)27-29-25(20-23-12-5-3-6-13-23)33(30-27)24-14-7-4-8-15-24/h3-15H,16-20H2,1-2H3.
What are the key properties of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42880944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).