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

C14H12Cl3F5N4 — CID 14624371

IUPACN,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(C(F)(F)C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3F5N4/c1-3-25(4-2)12-23-11(13(18,19)14(20,21)22)24-26(12)10-8(16)5-7(15)6-9(10)17/h5-6H,3-4H2,1-2H3
InChIKeyKGMGUHRVLRJBGL-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.73
Rot. Bonds5

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

N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine (PubChem CID 14624371) has the molecular formula C14H12Cl3F5N4 and a molecular weight of 437.63 g/mol. Its IUPAC name is N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine
PubChem CID14624371
Molecular FormulaC14H12Cl3F5N4
Molecular Weight437.63 g/mol
Exact Mass436.00
IUPAC NameN,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(C(F)(F)C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3F5N4/c1-3-25(4-2)12-23-11(13(18,19)14(20,21)22)24-26(12)10-8(16)5-7(15)6-9(10)17/h5-6H,3-4H2,1-2H3
InChIKeyKGMGUHRVLRJBGL-UHFFFAOYSA-N
XLogP5.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine (CID 14624371) is N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine is CCN(CC)c1nc(C(F)(F)C(F)(F)F)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is KGMGUHRVLRJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F5N4/c1-3-25(4-2)12-23-11(13(18,19)14(20,21)22)24-26(12)10-8(16)5-7(15)6-9(10)17/h5-6H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine?
N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 437.63 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(1,1,2,2,2-pentafluoroethyl)-2-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 14624371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).