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

C15H17Cl2F3N4O2S — CID 174714305

IUPAC2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCC(C)c1ccc(-n2nc(C(F)(F)F)nc2N)c(C2CC2)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C15H17F3N4.Cl2O2S/c1-8(2)10-5-6-12(11(7-10)9-3-4-9)22-14(19)20-13(21-22)15(16,17)18;1-5(2,3)4/h5-9H,3-4H2,1-2H3,(H2,19,20,21);
InChIKeyJDVZLFPOZKTPQT-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.58
Rot. Bonds3

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

2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174714305) has the molecular formula C15H17Cl2F3N4O2S and a molecular weight of 445.29 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174714305
Molecular FormulaC15H17Cl2F3N4O2S
Molecular Weight445.29 g/mol
Exact Mass444.04
IUPAC Name2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCC(C)c1ccc(-n2nc(C(F)(F)F)nc2N)c(C2CC2)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C15H17F3N4.Cl2O2S/c1-8(2)10-5-6-12(11(7-10)9-3-4-9)22-14(19)20-13(21-22)15(16,17)18;1-5(2,3)4/h5-9H,3-4H2,1-2H3,(H2,19,20,21);
InChIKeyJDVZLFPOZKTPQT-UHFFFAOYSA-N
XLogP4.58
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.58
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
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706537
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
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-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241
2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
CID 87455428
1-cyclopropyl-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 168958846
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174714305) is 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is CC(C)c1ccc(-n2nc(C(F)(F)F)nc2N)c(C2CC2)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is JDVZLFPOZKTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4.Cl2O2S/c1-8(2)10-5-6-12(11(7-10)9-3-4-9)22-14(19)20-13(21-22)15(16,17)18;1-5(2,3)4/h5-9H,3-4H2,1-2H3,(H2,19,20,21);.
What are the key properties of 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 445.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174714305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).