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

C11H12ClFN4 — CID 104997772

IUPAC1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CC(N)c1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN4/c1-17-10(15-6-16-17)5-9(14)7-3-2-4-8(13)11(7)12/h2-4,6,9H,5,14H2,1H3
InChIKeyDVEBNCCOMREGBD-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.85
Rot. Bonds3

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

1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997772) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997772
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CC(N)c1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN4/c1-17-10(15-6-16-17)5-9(14)7-3-2-4-8(13)11(7)12/h2-4,6,9H,5,14H2,1H3
InChIKeyDVEBNCCOMREGBD-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997495
1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159432
1-(2-chloro-3-fluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030836
1-(3-chloro-4-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159465
1-(2,3-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003143
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997834
1-(2-chloro-3-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001821
1-(2-chloro-3-fluorophenyl)-2-pyridin-4-ylethanamine
CID 81454296
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
1-(2-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 81454060
1-(3-chlorothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997878
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997772) is 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1ncnc1CC(N)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DVEBNCCOMREGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-17-10(15-6-16-17)5-9(14)7-3-2-4-8(13)11(7)12/h2-4,6,9H,5,14H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 254.70 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).