1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol

C23H26F2N6O3 — CID 163528947

IUPAC1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
SMILESCCc1c(-n2cnc(C)n2)ccc(OC)c1F.COc1ccc(-n2cnc(C)n2)c(CO)c1F
InChIInChI=1S/C12H14FN3O.C11H12FN3O2/c1-4-9-10(16-7-14-8(2)15-16)5-6-11(17-3)12(9)13;1-7-13-6-15(14-7)9-3-4-10(17-2)11(12)8(9)5-16/h5-7H,4H2,1-3H3;3-4,6,16H,5H2,1-2H3
InChIKeyDRGDQOWZKRRZFT-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.50
Rot. Bonds6

About 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol

1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol (PubChem CID 163528947) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol.

Molecular Properties

Compound Name1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
PubChem CID163528947
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
SMILESCCc1c(-n2cnc(C)n2)ccc(OC)c1F.COc1ccc(-n2cnc(C)n2)c(CO)c1F
InChIInChI=1S/C12H14FN3O.C11H12FN3O2/c1-4-9-10(16-7-14-8(2)15-16)5-6-11(17-3)12(9)13;1-7-13-6-15(14-7)9-3-4-10(17-2)11(12)8(9)5-16/h5-7H,4H2,1-3H3;3-4,6,16H,5H2,1-2H3
InChIKeyDRGDQOWZKRRZFT-UHFFFAOYSA-N
XLogP3.50
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?
The IUPAC name of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol (CID 163528947) is 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol.
What is the SMILES notation for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?
The canonical SMILES for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol is CCc1c(-n2cnc(C)n2)ccc(OC)c1F.COc1ccc(-n2cnc(C)n2)c(CO)c1F.
What is the InChIKey of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?
The InChIKey is DRGDQOWZKRRZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O.C11H12FN3O2/c1-4-9-10(16-7-14-8(2)15-16)5-6-11(17-3)12(9)13;1-7-13-6-15(14-7)9-3-4-10(17-2)11(12)8(9)5-16/h5-7H,4H2,1-3H3;3-4,6,16H,5H2,1-2H3.
What are the key properties of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?
1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol has a molecular weight of 472.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-methyl-1,2,4-triazole;[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol is sourced from PubChem (CID 163528947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).