1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine

C11H12ClFN4 — CID 106226838

IUPAC1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C11H12ClFN4/c1-2-8(14)9-6-17(16-15-9)10-5-3-4-7(12)11(10)13/h3-6,8H,2,14H2,1H3
InChIKeyFSTJGNYCWQSPPT-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.47
Rot. Bonds3

About 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine

1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106226838) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
PubChem CID106226838
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C11H12ClFN4/c1-2-8(14)9-6-17(16-15-9)10-5-3-4-7(12)11(10)13/h3-6,8H,2,14H2,1H3
InChIKeyFSTJGNYCWQSPPT-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(3-butan-2-yloxyphenyl)triazol-4-yl]propan-1-amine
CID 106227126
2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 120520901
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine (CID 106226838) is 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is FSTJGNYCWQSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-2-8(14)9-6-17(16-15-9)10-5-3-4-7(12)11(10)13/h3-6,8H,2,14H2,1H3.
What are the key properties of 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine?
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 254.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106226838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).