1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine

C13H16F2N4O — CID 79891622

IUPAC1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCCn1ncnc1COc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H16F2N4O/c1-3-19-12(17-8-18-19)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyKQOCJYCXEMKUGF-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.87
Rot. Bonds6

About 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine

1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 79891622) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID79891622
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCCn1ncnc1COc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H16F2N4O/c1-3-19-12(17-8-18-19)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyKQOCJYCXEMKUGF-UHFFFAOYSA-N
XLogP1.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine (CID 79891622) is 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine is CCn1ncnc1COc1c(F)cc(CNC)cc1F.
What is the InChIKey of 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is KQOCJYCXEMKUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-3-19-12(17-8-18-19)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 282.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 79891622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).