1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

C14H14F5N3OS — CID 58173239

IUPAC1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CC(C)(F)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H14F5N3OS/c1-8-4-9(2)11(24(23)6-13(3,15)16)5-10(8)22-7-20-12(21-22)14(17,18)19/h4-5,7H,6H2,1-3H3
InChIKeyDMPQOFFQNZRODA-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.67
Rot. Bonds4

About 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 58173239) has the molecular formula C14H14F5N3OS and a molecular weight of 367.34 g/mol. Its IUPAC name is 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID58173239
Molecular FormulaC14H14F5N3OS
Molecular Weight367.34 g/mol
Exact Mass367.08
IUPAC Name1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CC(C)(F)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H14F5N3OS/c1-8-4-9(2)11(24(23)6-13(3,15)16)5-10(8)22-7-20-12(21-22)14(17,18)19/h4-5,7H,6H2,1-3H3
InChIKeyDMPQOFFQNZRODA-UHFFFAOYSA-N
XLogP3.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 58173239) is 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(C)c(S(=O)CC(C)(F)F)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is DMPQOFFQNZRODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N3OS/c1-8-4-9(2)11(24(23)6-13(3,15)16)5-10(8)22-7-20-12(21-22)14(17,18)19/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 367.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 58173239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).