1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

C14H13F6N3OS — CID 51029919

IUPAC1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CCC(F)(F)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H13F6N3OS/c1-8-5-9(2)11(25(24)4-3-13(15,16)17)6-10(8)23-7-21-12(22-23)14(18,19)20/h5-7H,3-4H2,1-2H3
InChIKeySCKKBUOGFAOBIV-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.96
Rot. Bonds4

About 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51029919) has the molecular formula C14H13F6N3OS and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51029919
Molecular FormulaC14H13F6N3OS
Molecular Weight385.33 g/mol
Exact Mass385.07
IUPAC Name1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CCC(F)(F)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H13F6N3OS/c1-8-5-9(2)11(25(24)4-3-13(15,16)17)6-10(8)23-7-21-12(22-23)14(18,19)20/h5-7H,3-4H2,1-2H3
InChIKeySCKKBUOGFAOBIV-UHFFFAOYSA-N
XLogP3.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51029919) is 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(C)c(S(=O)CCC(F)(F)F)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is SCKKBUOGFAOBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3OS/c1-8-5-9(2)11(25(24)4-3-13(15,16)17)6-10(8)23-7-21-12(22-23)14(18,19)20/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 385.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51029919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).