2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride

C15H17Cl2F3N4O2S — CID 174714304

IUPAC2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCCc1cc(C2CC2)ccc1-n1nc(C(F)(F)F)nc1NC.O=S(=O)(Cl)Cl
InChIInChI=1S/C15H17F3N4.Cl2O2S/c1-3-9-8-11(10-4-5-10)6-7-12(9)22-14(19-2)20-13(21-22)15(16,17)18;1-5(2,3)4/h6-8,10H,3-5H2,1-2H3,(H,19,20,21);
InChIKeyBGOBHRZNUNUTDK-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.48
Rot. Bonds4

About 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride

2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174714304) has the molecular formula C15H17Cl2F3N4O2S and a molecular weight of 445.29 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174714304
Molecular FormulaC15H17Cl2F3N4O2S
Molecular Weight445.29 g/mol
Exact Mass444.04
IUPAC Name2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCCc1cc(C2CC2)ccc1-n1nc(C(F)(F)F)nc1NC.O=S(=O)(Cl)Cl
InChIInChI=1S/C15H17F3N4.Cl2O2S/c1-3-9-8-11(10-4-5-10)6-7-12(9)22-14(19-2)20-13(21-22)15(16,17)18;1-5(2,3)4/h6-8,10H,3-5H2,1-2H3,(H,19,20,21);
InChIKeyBGOBHRZNUNUTDK-UHFFFAOYSA-N
XLogP4.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706537
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714305
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
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
4-cyclopropyl-2-ethylphenol
CID 22039039
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
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-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
4-cyclopropyl-N-methyl-2-(trifluoromethyl)benzamide
CID 170260526

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174714304) is 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is CCc1cc(C2CC2)ccc1-n1nc(C(F)(F)F)nc1NC.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is BGOBHRZNUNUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4.Cl2O2S/c1-3-9-8-11(10-4-5-10)6-7-12(9)22-14(19-2)20-13(21-22)15(16,17)18;1-5(2,3)4/h6-8,10H,3-5H2,1-2H3,(H,19,20,21);.
What are the key properties of 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 445.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).