3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C16H18F2N4O — CID 91761478

IUPAC3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESNC1CC(c2nnc(COc3ccc(F)cc3F)n2C2CC2)C1
InChIInChI=1S/C16H18F2N4O/c17-10-1-4-14(13(18)7-10)23-8-15-20-21-16(9-5-11(19)6-9)22(15)12-2-3-12/h1,4,7,9,11-12H,2-3,5-6,8,19H2
InChIKeyNLEYHDXGWDQNNP-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91761478) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91761478
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESNC1CC(c2nnc(COc3ccc(F)cc3F)n2C2CC2)C1
InChIInChI=1S/C16H18F2N4O/c17-10-1-4-14(13(18)7-10)23-8-15-20-21-16(9-5-11(19)6-9)22(15)12-2-3-12/h1,4,7,9,11-12H,2-3,5-6,8,19H2
InChIKeyNLEYHDXGWDQNNP-UHFFFAOYSA-N
XLogP2.67
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91761478) is 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is NC1CC(c2nnc(COc3ccc(F)cc3F)n2C2CC2)C1.
What is the InChIKey of 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is NLEYHDXGWDQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-10-1-4-14(13(18)7-10)23-8-15-20-21-16(9-5-11(19)6-9)22(15)12-2-3-12/h1,4,7,9,11-12H,2-3,5-6,8,19H2.
What are the key properties of 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 320.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91761478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).