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

C10H4Cl2F6N4O2S — CID 18914399

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
SMILESNc1nc(S(=O)(=O)C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4Cl2F6N4O2S/c11-4-1-3(9(13,14)15)2-5(12)6(4)22-7(19)20-8(21-22)25(23,24)10(16,17)18/h1-2H,(H2,19,20,21)
InChIKeyBWROEGZKHQSWPE-UHFFFAOYSA-N
MW429.13 g/mol
LogP3.47
Rot. Bonds2

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine (PubChem CID 18914399) has the molecular formula C10H4Cl2F6N4O2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
PubChem CID18914399
Molecular FormulaC10H4Cl2F6N4O2S
Molecular Weight429.13 g/mol
Exact Mass427.93
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
SMILESNc1nc(S(=O)(=O)C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4Cl2F6N4O2S/c11-4-1-3(9(13,14)15)2-5(12)6(4)22-7(19)20-8(21-22)25(23,24)10(16,17)18/h1-2H,(H2,19,20,21)
InChIKeyBWROEGZKHQSWPE-UHFFFAOYSA-N
XLogP3.47
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine (CID 18914399) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine is Nc1nc(S(=O)(=O)C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine?
The InChIKey is BWROEGZKHQSWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F6N4O2S/c11-4-1-3(9(13,14)15)2-5(12)6(4)22-7(19)20-8(21-22)25(23,24)10(16,17)18/h1-2H,(H2,19,20,21).
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine has a molecular weight of 429.13 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 18914399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).