1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine

C21H17F3N6O — CID 59604092

IUPAC1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine
SMILESFc1ccc(F)c(-c2noc(-c3nnn(-c4ccccc4F)c3CNCC3CC3)n2)c1
InChIInChI=1S/C21H17F3N6O/c22-13-7-8-15(23)14(9-13)20-26-21(31-28-20)19-18(11-25-10-12-5-6-12)30(29-27-19)17-4-2-1-3-16(17)24/h1-4,7-9,12,25H,5-6,10-11H2
InChIKeyUQCHFLNEHRLUIV-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.90
Rot. Bonds7

About 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine

1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine (PubChem CID 59604092) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine
PubChem CID59604092
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine
SMILESFc1ccc(F)c(-c2noc(-c3nnn(-c4ccccc4F)c3CNCC3CC3)n2)c1
InChIInChI=1S/C21H17F3N6O/c22-13-7-8-15(23)14(9-13)20-26-21(31-28-20)19-18(11-25-10-12-5-6-12)30(29-27-19)17-4-2-1-3-16(17)24/h1-4,7-9,12,25H,5-6,10-11H2
InChIKeyUQCHFLNEHRLUIV-UHFFFAOYSA-N
XLogP3.90
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine (CID 59604092) is 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine is Fc1ccc(F)c(-c2noc(-c3nnn(-c4ccccc4F)c3CNCC3CC3)n2)c1.
What is the InChIKey of 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine?
The InChIKey is UQCHFLNEHRLUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-13-7-8-15(23)14(9-13)20-26-21(31-28-20)19-18(11-25-10-12-5-6-12)30(29-27-19)17-4-2-1-3-16(17)24/h1-4,7-9,12,25H,5-6,10-11H2.
What are the key properties of 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine?
1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine has a molecular weight of 426.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[[5-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 59604092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).