methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate

C23H25N5O3 — CID 42522778

IUPACmethyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4C)nn3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c1-17-5-3-4-6-19(17)15-28-16-21(24-25-28)22(29)27-13-11-26(12-14-27)20-9-7-18(8-10-20)23(30)31-2/h3-10,16H,11-15H2,1-2H3
InChIKeyPXCQOOVPBLDENZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.38
Rot. Bonds5

About methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate

methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate (PubChem CID 42522778) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
PubChem CID42522778
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4C)nn3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c1-17-5-3-4-6-19(17)15-28-16-21(24-25-28)22(29)27-13-11-26(12-14-27)20-9-7-18(8-10-20)23(30)31-2/h3-10,16H,11-15H2,1-2H3
InChIKeyPXCQOOVPBLDENZ-UHFFFAOYSA-N
XLogP2.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 42591846
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[1-[(2-methylphenyl)methyl]triazol-4-yl]methanone
CID 26337295
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
CID 70740884
[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109188270
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 28634915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate (CID 42522778) is methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4C)nn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate?
The InChIKey is PXCQOOVPBLDENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-17-5-3-4-6-19(17)15-28-16-21(24-25-28)22(29)27-13-11-26(12-14-27)20-9-7-18(8-10-20)23(30)31-2/h3-10,16H,11-15H2,1-2H3.
What are the key properties of methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate?
methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate has a molecular weight of 419.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 42522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).