4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole

C12H16F2N4O3S2 — CID 166373206

IUPAC4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole
SMILESCOC(C)c1nc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cs1
InChIInChI=1S/C12H16F2N4O3S2/c1-7(21-3)12-15-8(4-22-12)5-23(19,20)6-9-10(11(13)14)18(2)17-16-9/h4,7,11H,5-6H2,1-3H3
InChIKeyFYOSSRQTQRBXKK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.03
Rot. Bonds7

About 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole

4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole (PubChem CID 166373206) has the molecular formula C12H16F2N4O3S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole
PubChem CID166373206
Molecular FormulaC12H16F2N4O3S2
Molecular Weight366.42 g/mol
Exact Mass366.06
IUPAC Name4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole
SMILESCOC(C)c1nc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cs1
InChIInChI=1S/C12H16F2N4O3S2/c1-7(21-3)12-15-8(4-22-12)5-23(19,20)6-9-10(11(13)14)18(2)17-16-9/h4,7,11H,5-6H2,1-3H3
InChIKeyFYOSSRQTQRBXKK-UHFFFAOYSA-N
XLogP2.03
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole (CID 166373206) is 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole is COC(C)c1nc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cs1.
What is the InChIKey of 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole?
The InChIKey is FYOSSRQTQRBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3S2/c1-7(21-3)12-15-8(4-22-12)5-23(19,20)6-9-10(11(13)14)18(2)17-16-9/h4,7,11H,5-6H2,1-3H3.
What are the key properties of 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole?
4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole has a molecular weight of 366.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole is sourced from PubChem (CID 166373206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).