1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine

C14H19FN4O — CID 115958583

IUPAC1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine
SMILESCCn1ncnc1COc1c(F)cccc1CC(C)N
InChIInChI=1S/C14H19FN4O/c1-3-19-13(17-9-18-19)8-20-14-11(7-10(2)16)5-4-6-12(14)15/h4-6,9-10H,3,7-8,16H2,1-2H3
InChIKeyPVLNSUHOCOFWIS-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine

1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine (PubChem CID 115958583) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine
PubChem CID115958583
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine
SMILESCCn1ncnc1COc1c(F)cccc1CC(C)N
InChIInChI=1S/C14H19FN4O/c1-3-19-13(17-9-18-19)8-20-14-11(7-10(2)16)5-4-6-12(14)15/h4-6,9-10H,3,7-8,16H2,1-2H3
InChIKeyPVLNSUHOCOFWIS-UHFFFAOYSA-N
XLogP1.91
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 115955140
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
1-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 115958647
1-[3-fluoro-2-(thiophen-2-ylmethoxy)phenyl]propan-2-amine
CID 112615919
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
1-[2-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]propan-2-amine
CID 115958685
1-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 112615879
1-[5-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]propan-2-amine
CID 79800710
1-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-fluorophenyl]propan-2-amine
CID 114857545
1-[3-fluoro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]propan-2-amine
CID 102878226

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine (CID 115958583) is 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine is CCn1ncnc1COc1c(F)cccc1CC(C)N.
What is the InChIKey of 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine?
The InChIKey is PVLNSUHOCOFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-3-19-13(17-9-18-19)8-20-14-11(7-10(2)16)5-4-6-12(14)15/h4-6,9-10H,3,7-8,16H2,1-2H3.
What are the key properties of 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine?
1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine has a molecular weight of 278.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine is sourced from PubChem (CID 115958583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).