2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine

C14H12Cl2F6N4S — CID 18914401

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(SC(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12Cl2F6N4S/c1-3-25(4-2)12-23-11(27-14(20,21)22)24-26(12)10-8(15)5-7(6-9(10)16)13(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyDDCVHGYHRRYSAR-UHFFFAOYSA-N
MW453.24 g/mol
LogP6.05
Rot. Bonds5

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 18914401) has the molecular formula C14H12Cl2F6N4S and a molecular weight of 453.24 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID18914401
Molecular FormulaC14H12Cl2F6N4S
Molecular Weight453.24 g/mol
Exact Mass452.01
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCCN(CC)c1nc(SC(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12Cl2F6N4S/c1-3-25(4-2)12-23-11(27-14(20,21)22)24-26(12)10-8(15)5-7(6-9(10)16)13(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyDDCVHGYHRRYSAR-UHFFFAOYSA-N
XLogP6.05
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine (CID 18914401) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine is CCN(CC)c1nc(SC(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is DDCVHGYHRRYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F6N4S/c1-3-25(4-2)12-23-11(27-14(20,21)22)24-26(12)10-8(15)5-7(6-9(10)16)13(17,18)19/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 453.24 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 18914401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).