methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate

C23H25N5O3 — CID 159931330

IUPACmethyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)n2cc(-c3ccc(C)cc3)nn2)C(Cc2ccccc2)C1
InChIInChI=1S/C23H25N5O3/c1-17-8-10-19(11-9-17)21-16-28(25-24-21)22(29)27-13-12-26(23(30)31-2)15-20(27)14-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3
InChIKeyWOKIUWYEIKJLTQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.22
Rot. Bonds3

About methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate

methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate (PubChem CID 159931330) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
PubChem CID159931330
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)n2cc(-c3ccc(C)cc3)nn2)C(Cc2ccccc2)C1
InChIInChI=1S/C23H25N5O3/c1-17-8-10-19(11-9-17)21-16-28(25-24-21)22(29)27-13-12-26(23(30)31-2)15-20(27)14-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3
InChIKeyWOKIUWYEIKJLTQ-UHFFFAOYSA-N
XLogP3.22
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
CID 158318007
(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
CID 129201707
(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
CID 72712448
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CID 53364480
(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
CID 137351996
4-(4-methylphenyl)-1-(1-phenylethenyl)triazole
CID 132961816
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
CID 59324900
methyl 2-benzylazepane-1-carboxylate
CID 102314657

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate (CID 159931330) is methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)n2cc(-c3ccc(C)cc3)nn2)C(Cc2ccccc2)C1.
What is the InChIKey of methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is WOKIUWYEIKJLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-17-8-10-19(11-9-17)21-16-28(25-24-21)22(29)27-13-12-26(23(30)31-2)15-20(27)14-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3.
What are the key properties of methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate?
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 159931330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).