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

C14H17Cl2F3N4O2S — CID 174706558

IUPAC2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCCc1ccc(-n2nc(C(F)(F)F)nc2N)c(C(C)C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C14H17F3N4.Cl2O2S/c1-4-9-5-6-11(10(7-9)8(2)3)21-13(18)19-12(20-21)14(15,16)17;1-5(2,3)4/h5-8H,4H2,1-3H3,(H2,18,19,20);
InChIKeyFYXDDVBKJHIMDT-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.26
Rot. Bonds3

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

2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174706558) has the molecular formula C14H17Cl2F3N4O2S and a molecular weight of 433.28 g/mol. Its IUPAC name is 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174706558
Molecular FormulaC14H17Cl2F3N4O2S
Molecular Weight433.28 g/mol
Exact Mass432.04
IUPAC Name2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCCc1ccc(-n2nc(C(F)(F)F)nc2N)c(C(C)C)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C14H17F3N4.Cl2O2S/c1-4-9-5-6-11(10(7-9)8(2)3)21-13(18)19-12(20-21)14(15,16)17;1-5(2,3)4/h5-8H,4H2,1-3H3,(H2,18,19,20);
InChIKeyFYXDDVBKJHIMDT-UHFFFAOYSA-N
XLogP4.26
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714305
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
CID 174644760
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174706558) is 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is CCc1ccc(-n2nc(C(F)(F)F)nc2N)c(C(C)C)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is FYXDDVBKJHIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4.Cl2O2S/c1-4-9-5-6-11(10(7-9)8(2)3)21-13(18)19-12(20-21)14(15,16)17;1-5(2,3)4/h5-8H,4H2,1-3H3,(H2,18,19,20);.
What are the key properties of 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 433.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174706558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).