2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride

C11H11Cl2F3N4O2S — CID 174714238

IUPAC2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCc1ccc(-n2nc(C(F)(F)F)nc2N)c(C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C11H11F3N4.Cl2O2S/c1-6-3-4-8(7(2)5-6)18-10(15)16-9(17-18)11(12,13)14;1-5(2,3)4/h3-5H,1-2H3,(H2,15,16,17);
InChIKeyJEJAPFFAOUMTRD-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.19
Rot. Bonds1

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

2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174714238) has the molecular formula C11H11Cl2F3N4O2S and a molecular weight of 391.20 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174714238
Molecular FormulaC11H11Cl2F3N4O2S
Molecular Weight391.20 g/mol
Exact Mass389.99
IUPAC Name2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCc1ccc(-n2nc(C(F)(F)F)nc2N)c(C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C11H11F3N4.Cl2O2S/c1-6-3-4-8(7(2)5-6)18-10(15)16-9(17-18)11(12,13)14;1-5(2,3)4/h3-5H,1-2H3,(H2,15,16,17);
InChIKeyJEJAPFFAOUMTRD-UHFFFAOYSA-N
XLogP3.19
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174714238) is 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is Cc1ccc(-n2nc(C(F)(F)F)nc2N)c(C)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is JEJAPFFAOUMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4.Cl2O2S/c1-6-3-4-8(7(2)5-6)18-10(15)16-9(17-18)11(12,13)14;1-5(2,3)4/h3-5H,1-2H3,(H2,15,16,17);.
What are the key properties of 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 391.20 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174714238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).