ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one

C25H33N5O3 — CID 91320827

IUPACethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCC.CC.COc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1C
InChIInChI=1S/C21H21N5O3.2C2H6/c1-15-13-25(17-10-5-4-6-11-17)22-19(15)29-14-16-9-7-8-12-18(16)26-20(28-3)23-24(2)21(26)27;2*1-2/h4-13H,14H2,1-3H3;2*1-2H3
InChIKeyAEEKHFHJSWFMGC-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.71
Rot. Bonds6

About ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one

ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 91320827) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
PubChem CID91320827
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nameethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCC.CC.COc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1C
InChIInChI=1S/C21H21N5O3.2C2H6/c1-15-13-25(17-10-5-4-6-11-17)22-19(15)29-14-16-9-7-8-12-18(16)26-20(28-3)23-24(2)21(26)27;2*1-2/h4-13H,14H2,1-3H3;2*1-2H3
InChIKeyAEEKHFHJSWFMGC-UHFFFAOYSA-N
XLogP4.71
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027888
4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 21027882
4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 23527602
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
CID 91506737
4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 142049936
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027875
methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate
CID 10928374
5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 173020034
2-(4-methyl-1-phenylpyrazol-3-yl)oxy-1-piperidin-1-ylethanone
CID 100819889
2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 102552852
(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 100819736
2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(4-methyl-3-pyridinyl)acetamide
CID 126421596

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one (CID 91320827) is ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one is CC.CC.COc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1C.
What is the InChIKey of ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is AEEKHFHJSWFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.2C2H6/c1-15-13-25(17-10-5-4-6-11-17)22-19(15)29-14-16-9-7-8-12-18(16)26-20(28-3)23-24(2)21(26)27;2*1-2/h4-13H,14H2,1-3H3;2*1-2H3.
What are the key properties of ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one?
ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 451.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 91320827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).