N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C13H12Cl3F3N4 — CID 14858014

IUPACN,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3F3N4/c1-3-22(4-2)12-20-11(13(17,18)19)21-23(12)10-8(15)5-7(14)6-9(10)16/h5-6H,3-4H2,1-2H3
InChIKeyCRTOLBFUYZEKCK-UHFFFAOYSA-N
MW387.62 g/mol
LogP5.09
Rot. Bonds4

About N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine

N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 14858014) has the molecular formula C13H12Cl3F3N4 and a molecular weight of 387.62 g/mol. Its IUPAC name is N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID14858014
Molecular FormulaC13H12Cl3F3N4
Molecular Weight387.62 g/mol
Exact Mass386.01
IUPAC NameN,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3F3N4/c1-3-22(4-2)12-20-11(13(17,18)19)21-23(12)10-8(15)5-7(14)6-9(10)16/h5-6H,3-4H2,1-2H3
InChIKeyCRTOLBFUYZEKCK-UHFFFAOYSA-N
XLogP5.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 14858014) is N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine is CCN(CC)c1nc(C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is CRTOLBFUYZEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3F3N4/c1-3-22(4-2)12-20-11(13(17,18)19)21-23(12)10-8(15)5-7(14)6-9(10)16/h5-6H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 387.62 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2,4,6-trichlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 14858014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).