1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine

C13H17FN4 — CID 106227069

IUPAC1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cccc(F)c2C)nn1
InChIInChI=1S/C13H17FN4/c1-3-5-11(15)12-8-18(17-16-12)13-7-4-6-10(14)9(13)2/h4,6-8,11H,3,5,15H2,1-2H3
InChIKeyBGGWZQDHQVSIDQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.51
Rot. Bonds4

About 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine

1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine (PubChem CID 106227069) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
PubChem CID106227069
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cccc(F)c2C)nn1
InChIInChI=1S/C13H17FN4/c1-3-5-11(15)12-8-18(17-16-12)13-7-4-6-10(14)9(13)2/h4,6-8,11H,3,5,15H2,1-2H3
InChIKeyBGGWZQDHQVSIDQ-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848
1-(1-quinolin-5-yltriazol-4-yl)butan-1-amine
CID 106226684
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
CID 114160881
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
CID 114419243

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine (CID 106227069) is 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2cccc(F)c2C)nn1.
What is the InChIKey of 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine?
The InChIKey is BGGWZQDHQVSIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-5-11(15)12-8-18(17-16-12)13-7-4-6-10(14)9(13)2/h4,6-8,11H,3,5,15H2,1-2H3.
What are the key properties of 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine?
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine has a molecular weight of 248.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).