2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

C11H12ClFN4 — CID 82482089

IUPAC2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H12ClFN4/c1-7-15-11(4-5-14)17(16-7)8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,14H2,1H3
InChIKeyQSCGPNYISSEFMI-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.87
Rot. Bonds3

About 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82482089) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID82482089
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H12ClFN4/c1-7-15-11(4-5-14)17(16-7)8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,14H2,1H3
InChIKeyQSCGPNYISSEFMI-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (CID 82482089) is 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is Cc1nc(CCN)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QSCGPNYISSEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-7-15-11(4-5-14)17(16-7)8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 254.70 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82482089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).