2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine

C12H15FN4O — CID 96663708

IUPAC2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(F)cc1Cc1nc(CCN)n[nH]1
InChIInChI=1S/C12H15FN4O/c1-18-10-3-2-9(13)6-8(10)7-12-15-11(4-5-14)16-17-12/h2-3,6H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeySSOXEHYBDJPPPM-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.04
Rot. Bonds5

About 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine

2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 96663708) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID96663708
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(F)cc1Cc1nc(CCN)n[nH]1
InChIInChI=1S/C12H15FN4O/c1-18-10-3-2-9(13)6-8(10)7-12-15-11(4-5-14)16-17-12/h2-3,6H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeySSOXEHYBDJPPPM-UHFFFAOYSA-N
XLogP1.04
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82481641
2-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1-methylimidazol-4-yl]ethanamine
CID 95469453
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
5-[(5-fluoro-2-methoxyphenyl)methyl]-2H-tetrazole
CID 82126586
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276
2-(4-fluoro-2-methoxyphenyl)ethanamine
CID 55254856
5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
CID 53090435
2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951887
5-[3-(5-fluoro-2-methoxyphenyl)propyl]-2H-tetrazole
CID 95452442

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 96663708) is 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is COc1ccc(F)cc1Cc1nc(CCN)n[nH]1.
What is the InChIKey of 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is SSOXEHYBDJPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-18-10-3-2-9(13)6-8(10)7-12-15-11(4-5-14)16-17-12/h2-3,6H,4-5,7,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 250.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 96663708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).