4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole

C18H18FN3O4 — CID 59430309

IUPAC4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H18FN3O4/c1-23-13-6-5-10(7-12(13)19)16-17(21-22-20-16)11-8-14(24-2)18(26-4)15(9-11)25-3/h5-9H,1-4H3,(H,20,21,22)
InChIKeyYCIXTLALWSZTGV-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.31
Rot. Bonds6

About 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole

4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (PubChem CID 59430309) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
PubChem CID59430309
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H18FN3O4/c1-23-13-6-5-10(7-12(13)19)16-17(21-22-20-16)11-8-14(24-2)18(26-4)15(9-11)25-3/h5-9H,1-4H3,(H,20,21,22)
InChIKeyYCIXTLALWSZTGV-UHFFFAOYSA-N
XLogP3.31
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (CID 59430309) is 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole is COc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The InChIKey is YCIXTLALWSZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-23-13-6-5-10(7-12(13)19)16-17(21-22-20-16)11-8-14(24-2)18(26-4)15(9-11)25-3/h5-9H,1-4H3,(H,20,21,22).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole has a molecular weight of 359.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole is sourced from PubChem (CID 59430309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).