5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine

C12H15ClFN5 — CID 154787887

IUPAC5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
SMILESCN(C)c1n[nH]c(CNCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H15ClFN5/c1-19(2)12-16-11(17-18-12)7-15-6-8-3-4-10(14)9(13)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyIDIIZRBRARSQHG-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.95
Rot. Bonds5

About 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine

5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine (PubChem CID 154787887) has the molecular formula C12H15ClFN5 and a molecular weight of 283.74 g/mol. Its IUPAC name is 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
PubChem CID154787887
Molecular FormulaC12H15ClFN5
Molecular Weight283.74 g/mol
Exact Mass283.10
IUPAC Name5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
SMILESCN(C)c1n[nH]c(CNCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H15ClFN5/c1-19(2)12-16-11(17-18-12)7-15-6-8-3-4-10(14)9(13)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyIDIIZRBRARSQHG-UHFFFAOYSA-N
XLogP1.95
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine (CID 154787887) is 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine is CN(C)c1n[nH]c(CNCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?
The InChIKey is IDIIZRBRARSQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN5/c1-19(2)12-16-11(17-18-12)7-15-6-8-3-4-10(14)9(13)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine has a molecular weight of 283.74 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 154787887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).