methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal

C24H31N3O4 — CID 145273574

IUPACmethanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal
SMILESCO.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C23H27N3O3.CH4O/c1-17-7-9-19(10-8-17)15-26-22(28)24-21(25-26)6-4-5-18-11-13-20(14-12-18)29-23(2,3)16-27;1-2/h7-14,16H,4-6,15H2,1-3H3,(H,24,25,28);2H,1H3
InChIKeyMIQNMOWBKJFTPD-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.07
Rot. Bonds9

About methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal

methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal (PubChem CID 145273574) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal.

Molecular Properties

Compound Namemethanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal
PubChem CID145273574
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal
SMILESCO.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C23H27N3O3.CH4O/c1-17-7-9-19(10-8-17)15-26-22(28)24-21(25-26)6-4-5-18-11-13-20(14-12-18)29-23(2,3)16-27;1-2/h7-14,16H,4-6,15H2,1-3H3,(H,24,25,28);2H,1H3
InChIKeyMIQNMOWBKJFTPD-UHFFFAOYSA-N
XLogP3.07
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal?
The IUPAC name of methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal (CID 145273574) is methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal.
What is the SMILES notation for methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal?
The canonical SMILES for methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal is CO.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C=O)cc3)[nH]c2=O)cc1.
What is the InChIKey of methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal?
The InChIKey is MIQNMOWBKJFTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.CH4O/c1-17-7-9-19(10-8-17)15-26-22(28)24-21(25-26)6-4-5-18-11-13-20(14-12-18)29-23(2,3)16-27;1-2/h7-14,16H,4-6,15H2,1-3H3,(H,24,25,28);2H,1H3.
What are the key properties of methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal?
methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal has a molecular weight of 425.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanal is sourced from PubChem (CID 145273574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).