2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride

C13H15Cl2F3N4O2S — CID 174706557

IUPAC2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCc1cc(C(C)C)ccc1-n1nc(C(F)(F)F)nc1N.O=S(=O)(Cl)Cl
InChIInChI=1S/C13H15F3N4.Cl2O2S/c1-7(2)9-4-5-10(8(3)6-9)20-12(17)18-11(19-20)13(14,15)16;1-5(2,3)4/h4-7H,1-3H3,(H2,17,18,19);
InChIKeyFFZDYYLKXCQGIU-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.01
Rot. Bonds2

About 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride

2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174706557) has the molecular formula C13H15Cl2F3N4O2S and a molecular weight of 419.26 g/mol. Its IUPAC name is 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174706557
Molecular FormulaC13H15Cl2F3N4O2S
Molecular Weight419.26 g/mol
Exact Mass418.02
IUPAC Name2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCc1cc(C(C)C)ccc1-n1nc(C(F)(F)F)nc1N.O=S(=O)(Cl)Cl
InChIInChI=1S/C13H15F3N4.Cl2O2S/c1-7(2)9-4-5-10(8(3)6-9)20-12(17)18-11(19-20)13(14,15)16;1-5(2,3)4/h4-7H,1-3H3,(H2,17,18,19);
InChIKeyFFZDYYLKXCQGIU-UHFFFAOYSA-N
XLogP4.01
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174706557) is 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is Cc1cc(C(C)C)ccc1-n1nc(C(F)(F)F)nc1N.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is FFZDYYLKXCQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4.Cl2O2S/c1-7(2)9-4-5-10(8(3)6-9)20-12(17)18-11(19-20)13(14,15)16;1-5(2,3)4/h4-7H,1-3H3,(H2,17,18,19);.
What are the key properties of 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 419.26 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).