2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

C11H13F3N4O2S2 — CID 167975886

IUPAC2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCn1nnc(C)c1CS(=O)(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H13F3N4O2S2/c1-3-18-8(7(2)16-17-18)5-22(19,20)6-10-15-9(4-21-10)11(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyNEMAZJLNGPULES-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.20
Rot. Bonds5

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

2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 167975886) has the molecular formula C11H13F3N4O2S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID167975886
Molecular FormulaC11H13F3N4O2S2
Molecular Weight354.38 g/mol
Exact Mass354.04
IUPAC Name2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCn1nnc(C)c1CS(=O)(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H13F3N4O2S2/c1-3-18-8(7(2)16-17-18)5-22(19,20)6-10-15-9(4-21-10)11(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyNEMAZJLNGPULES-UHFFFAOYSA-N
XLogP2.20
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(Difluoromethyl)-5-methylsulfonyltriazol-2-yl]methyl]-1,3-thiazole
CID 146144204
2-[(1-Methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166188697
4-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-ethyl-1,3-thiazole
CID 166263697
2-Tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
CID 166263698
2-Cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
CID 166263703
2-[(1-Cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166264491
4-Chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
CID 166303461
5-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(trifluoromethyl)-1,3-thiazole
CID 166314623
4-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(methoxymethyl)-1,3-thiazole
CID 166373194
4-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(1-methoxyethyl)-1,3-thiazole
CID 166373206
5-[(1-Ethyltriazol-4-yl)methylsulfonylmethyl]-2-(trifluoromethyl)-1,3-thiazole
CID 167773441
2-[1-[4-(Difluoromethyl)-5-methylsulfonyltriazol-2-yl]ethyl]-1,3-thiazole
CID 167799313

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 167975886) is 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is CCn1nnc(C)c1CS(=O)(=O)Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is NEMAZJLNGPULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S2/c1-3-18-8(7(2)16-17-18)5-22(19,20)6-10-15-9(4-21-10)11(12,13)14/h4H,3,5-6H2,1-2H3.
What are the key properties of 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 354.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 167975886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).