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

C23H30N6O2 — CID 91506737

IUPAC2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
SMILESCC.CC.Cc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N6O2.2C2H6/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16;2*1-2/h3-11,13H,12H2,1-2H3;2*1-2H3
InChIKeyHBGNZTBJBVLPGK-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.09
Rot. Bonds5

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

2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane (PubChem CID 91506737) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
PubChem CID91506737
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
SMILESCC.CC.Cc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C19H18N6O2.2C2H6/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16;2*1-2/h3-11,13H,12H2,1-2H3;2*1-2H3
InChIKeyHBGNZTBJBVLPGK-UHFFFAOYSA-N
XLogP4.09
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027875
ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 91320827
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
2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 1486531
4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 23527602
pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate
CID 131721065
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 171138723
5-amino-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 79006248
4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 142049936
4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3849116

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane?
The IUPAC name of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane (CID 91506737) is 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane.
What is the SMILES notation for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane?
The canonical SMILES for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane is CC.CC.Cc1nn(C)c(=O)n1-c1ccccc1COc1ncn(-c2ccccc2)n1.
What is the InChIKey of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane?
The InChIKey is HBGNZTBJBVLPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2.2C2H6/c1-14-21-23(2)19(26)25(14)17-11-7-6-8-15(17)12-27-18-20-13-24(22-18)16-9-4-3-5-10-16;2*1-2/h3-11,13H,12H2,1-2H3;2*1-2H3.
What are the key properties of 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane?
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane has a molecular weight of 422.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane is sourced from PubChem (CID 91506737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).