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

C12H14ClFN4 — CID 114161084

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc(Cl)c(F)c2)nn1
InChIInChI=1S/C12H14ClFN4/c1-2-11(15)12-7-18(17-16-12)6-8-3-4-9(13)10(14)5-8/h3-5,7,11H,2,6,15H2,1H3
InChIKeyCHMWNSNJQQLVCH-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.53
Rot. Bonds4

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

1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 114161084) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID114161084
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc(Cl)c(F)c2)nn1
InChIInChI=1S/C12H14ClFN4/c1-2-11(15)12-7-18(17-16-12)6-8-3-4-9(13)10(14)5-8/h3-5,7,11H,2,6,15H2,1H3
InChIKeyCHMWNSNJQQLVCH-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-(1-aminopropyl)triazol-1-yl]methyl]phenyl]methanol
CID 106227746
1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-amine
CID 75357825
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161090
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine (CID 114161084) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(Cc2ccc(Cl)c(F)c2)nn1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is CHMWNSNJQQLVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-11(15)12-7-18(17-16-12)6-8-3-4-9(13)10(14)5-8/h3-5,7,11H,2,6,15H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 268.72 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 114161084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).