methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate

C25H25N5O4 — CID 177372076

IUPACmethyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(=O)[nH]c4=O)cc3)nn2)cc1
InChIInChI=1S/C25H25N5O4/c1-34-24(32)21-11-5-18(6-12-21)4-2-3-14-30-17-22(27-28-30)20-9-7-19(8-10-20)16-29-15-13-23(31)26-25(29)33/h5-13,15,17H,2-4,14,16H2,1H3,(H,26,31,33)
InChIKeyHKZIOKWWAXBCCU-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.65
Rot. Bonds9

About methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate

methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate (PubChem CID 177372076) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate
PubChem CID177372076
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Namemethyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(=O)[nH]c4=O)cc3)nn2)cc1
InChIInChI=1S/C25H25N5O4/c1-34-24(32)21-11-5-18(6-12-21)4-2-3-14-30-17-22(27-28-30)20-9-7-19(8-10-20)16-29-15-13-23(31)26-25(29)33/h5-13,15,17H,2-4,14,16H2,1H3,(H,26,31,33)
InChIKeyHKZIOKWWAXBCCU-UHFFFAOYSA-N
XLogP2.65
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate with MolForge

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Related Compounds

4-[4-(4-propylphenyl)triazol-1-yl]butanamide
CID 137472849
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
CID 141482853
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 164585611
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate?
The IUPAC name of methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate (CID 177372076) is methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate is COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(=O)[nH]c4=O)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate?
The InChIKey is HKZIOKWWAXBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-24(32)21-11-5-18(6-12-21)4-2-3-14-30-17-22(27-28-30)20-9-7-19(8-10-20)16-29-15-13-23(31)26-25(29)33/h5-13,15,17H,2-4,14,16H2,1H3,(H,26,31,33).
What are the key properties of methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate?
methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate has a molecular weight of 459.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]butyl]benzoate is sourced from PubChem (CID 177372076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).