3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine

C12H15FN4O — CID 114159959

IUPAC3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
SMILESCOc1ccc(-n2cc(CCCN)nn2)cc1F
InChIInChI=1S/C12H15FN4O/c1-18-12-5-4-10(7-11(12)13)17-8-9(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyOUYPANKPXHTVOF-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.31
Rot. Bonds5

About 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine

3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine (PubChem CID 114159959) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
PubChem CID114159959
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
SMILESCOc1ccc(-n2cc(CCCN)nn2)cc1F
InChIInChI=1S/C12H15FN4O/c1-18-12-5-4-10(7-11(12)13)17-8-9(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyOUYPANKPXHTVOF-UHFFFAOYSA-N
XLogP1.31
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840800
4-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)triazole
CID 131702510
3-[1-(2-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 84695827
3-[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 106220554
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 114257945
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
3-[1-(3,4-difluorophenyl)triazol-4-yl]propan-1-ol
CID 113374463
2-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-2-ol
CID 113461307
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine (CID 114159959) is 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine is COc1ccc(-n2cc(CCCN)nn2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine?
The InChIKey is OUYPANKPXHTVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-18-12-5-4-10(7-11(12)13)17-8-9(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine?
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine has a molecular weight of 250.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 114159959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).