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

C13H18F2N4O2S2 — CID 166263698

IUPAC2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2csc(C(C)(C)C)n2)c1C(F)F
InChIInChI=1S/C13H18F2N4O2S2/c1-13(2,3)12-16-8(5-22-12)6-23(20,21)7-9-10(11(14)15)19(4)18-17-9/h5,11H,6-7H2,1-4H3
InChIKeyXQRPLMZFGKSSFW-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.62
Rot. Bonds5

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

2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 166263698) has the molecular formula C13H18F2N4O2S2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID166263698
Molecular FormulaC13H18F2N4O2S2
Molecular Weight364.44 g/mol
Exact Mass364.08
IUPAC Name2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2csc(C(C)(C)C)n2)c1C(F)F
InChIInChI=1S/C13H18F2N4O2S2/c1-13(2,3)12-16-8(5-22-12)6-23(20,21)7-9-10(11(14)15)19(4)18-17-9/h5,11H,6-7H2,1-4H3
InChIKeyXQRPLMZFGKSSFW-UHFFFAOYSA-N
XLogP2.62
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 166188697
CID 166188697
CID 166263697
CID 166263697
CID 166263703
CID 166263703
CID 166264491
CID 166264491
CID 166303461
CID 166303461
CID 166314623
CID 166314623
CID 166373194
CID 166373194
CID 166373206
CID 166373206
CID 167773441
CID 167773441
CID 167848124
CID 167848124
CID 167910171
CID 167910171
CID 167922577
CID 167922577

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (CID 166263698) is 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is Cn1nnc(CS(=O)(=O)Cc2csc(C(C)(C)C)n2)c1C(F)F.
What is the InChIKey of 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is XQRPLMZFGKSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2S2/c1-13(2,3)12-16-8(5-22-12)6-23(20,21)7-9-10(11(14)15)19(4)18-17-9/h5,11H,6-7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 364.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 166263698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).