1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole

C13H13F2N7O — CID 72864811

IUPAC1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole
SMILESCOCCc1nc(Cn2cnnn2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13F2N7O/c1-23-5-4-12-17-13(7-21-8-16-19-20-21)22(18-12)9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFZZLYGJSXUQXKD-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.77
Rot. Bonds6

About 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole

1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole (PubChem CID 72864811) has the molecular formula C13H13F2N7O and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole
PubChem CID72864811
Molecular FormulaC13H13F2N7O
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole
SMILESCOCCc1nc(Cn2cnnn2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13F2N7O/c1-23-5-4-12-17-13(7-21-8-16-19-20-21)22(18-12)9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFZZLYGJSXUQXKD-UHFFFAOYSA-N
XLogP0.77
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole?
The IUPAC name of 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole (CID 72864811) is 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole.
What is the SMILES notation for 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole?
The canonical SMILES for 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole is COCCc1nc(Cn2cnnn2)n(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole?
The InChIKey is FZZLYGJSXUQXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N7O/c1-23-5-4-12-17-13(7-21-8-16-19-20-21)22(18-12)9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole?
1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole has a molecular weight of 321.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]tetrazole is sourced from PubChem (CID 72864811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).