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

C14H15Cl2F3N4O2S — CID 174706537

IUPAC2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCNc1nc(C(F)(F)F)nn1-c1ccc(C)cc1C1CC1.O=S(=O)(Cl)Cl
InChIInChI=1S/C14H15F3N4.Cl2O2S/c1-8-3-6-11(10(7-8)9-4-5-9)21-13(18-2)19-12(20-21)14(15,16)17;1-5(2,3)4/h3,6-7,9H,4-5H2,1-2H3,(H,18,19,20);
InChIKeyOLFBMULNDXBSCU-UHFFFAOYSA-N
MW431.27 g/mol
LogP4.22
Rot. Bonds3

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

2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (PubChem CID 174706537) has the molecular formula C14H15Cl2F3N4O2S and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
PubChem CID174706537
Molecular FormulaC14H15Cl2F3N4O2S
Molecular Weight431.27 g/mol
Exact Mass430.02
IUPAC Name2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
SMILESCNc1nc(C(F)(F)F)nn1-c1ccc(C)cc1C1CC1.O=S(=O)(Cl)Cl
InChIInChI=1S/C14H15F3N4.Cl2O2S/c1-8-3-6-11(10(7-8)9-4-5-9)21-13(18-2)19-12(20-21)14(15,16)17;1-5(2,3)4/h3,6-7,9H,4-5H2,1-2H3,(H,18,19,20);
InChIKeyOLFBMULNDXBSCU-UHFFFAOYSA-N
XLogP4.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The IUPAC name of 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride (CID 174706537) is 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride.
What is the SMILES notation for 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The canonical SMILES for 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is CNc1nc(C(F)(F)F)nn1-c1ccc(C)cc1C1CC1.O=S(=O)(Cl)Cl.
What is the InChIKey of 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
The InChIKey is OLFBMULNDXBSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4.Cl2O2S/c1-8-3-6-11(10(7-8)9-4-5-9)21-13(18-2)19-12(20-21)14(15,16)17;1-5(2,3)4/h3,6-7,9H,4-5H2,1-2H3,(H,18,19,20);.
What are the key properties of 2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride?
2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride has a molecular weight of 431.27 g/mol, XLogP of 4.22, 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-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride is sourced from PubChem (CID 174706537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).