1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine

C11H12ClFN4 — CID 43671319

IUPAC1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c1-6(14)11-7(2)17(16-15-11)8-3-4-10(13)9(12)5-8/h3-6H,14H2,1-2H3
InChIKeyUYLWMWCMRJOZOR-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.39
Rot. Bonds2

About 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine

1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine (PubChem CID 43671319) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
PubChem CID43671319
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c1-6(14)11-7(2)17(16-15-11)8-3-4-10(13)9(12)5-8/h3-6H,14H2,1-2H3
InChIKeyUYLWMWCMRJOZOR-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine (CID 43671319) is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine is Cc1c(C(C)N)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine?
The InChIKey is UYLWMWCMRJOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-6(14)11-7(2)17(16-15-11)8-3-4-10(13)9(12)5-8/h3-6H,14H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine?
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine has a molecular weight of 254.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine is sourced from PubChem (CID 43671319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).