5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole

C18H17F2N3O4 — CID 56840439

IUPAC5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(F)c1F
InChIInChI=1S/C18H17F2N3O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,1-4H3
InChIKeyCKQIZMNFKSMJHK-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.25
Rot. Bonds6

About 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole

5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 56840439) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole
PubChem CID56840439
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(F)c1F
InChIInChI=1S/C18H17F2N3O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,1-4H3
InChIKeyCKQIZMNFKSMJHK-UHFFFAOYSA-N
XLogP3.25
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole (CID 56840439) is 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is CKQIZMNFKSMJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,1-4H3.
What are the key properties of 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole has a molecular weight of 377.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 56840439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).