2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole

C9H10F2N4O2S2 — CID 167799313

IUPAC2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)n1nc(C(F)F)c(S(C)(=O)=O)n1
InChIInChI=1S/C9H10F2N4O2S2/c1-5(8-12-3-4-18-8)15-13-6(7(10)11)9(14-15)19(2,16)17/h3-5,7H,1-2H3
InChIKeyAYYHLDRKFNUNQJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.68
Rot. Bonds4

About 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole

2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole (PubChem CID 167799313) has the molecular formula C9H10F2N4O2S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole
PubChem CID167799313
Molecular FormulaC9H10F2N4O2S2
Molecular Weight308.34 g/mol
Exact Mass308.02
IUPAC Name2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)n1nc(C(F)F)c(S(C)(=O)=O)n1
InChIInChI=1S/C9H10F2N4O2S2/c1-5(8-12-3-4-18-8)15-13-6(7(10)11)9(14-15)19(2,16)17/h3-5,7H,1-2H3
InChIKeyAYYHLDRKFNUNQJ-UHFFFAOYSA-N
XLogP1.68
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole (CID 167799313) is 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole is CC(c1nccs1)n1nc(C(F)F)c(S(C)(=O)=O)n1.
What is the InChIKey of 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole?
The InChIKey is AYYHLDRKFNUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O2S2/c1-5(8-12-3-4-18-8)15-13-6(7(10)11)9(14-15)19(2,16)17/h3-5,7H,1-2H3.
What are the key properties of 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole?
2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole has a molecular weight of 308.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 167799313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).