4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole

C11H14F2N4O2S2 — CID 99843477

IUPAC4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CS(=O)(=O)c2nnc(C(F)F)n2C)cs1
InChIInChI=1S/C11H14F2N4O2S2/c1-3-4-8-14-7(5-20-8)6-21(18,19)11-16-15-10(9(12)13)17(11)2/h5,9H,3-4,6H2,1-2H3
InChIKeyFPVREXACVTUTTE-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.14
Rot. Bonds6

About 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole

4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole (PubChem CID 99843477) has the molecular formula C11H14F2N4O2S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole
PubChem CID99843477
Molecular FormulaC11H14F2N4O2S2
Molecular Weight336.39 g/mol
Exact Mass336.05
IUPAC Name4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CS(=O)(=O)c2nnc(C(F)F)n2C)cs1
InChIInChI=1S/C11H14F2N4O2S2/c1-3-4-8-14-7(5-20-8)6-21(18,19)11-16-15-10(9(12)13)17(11)2/h5,9H,3-4,6H2,1-2H3
InChIKeyFPVREXACVTUTTE-UHFFFAOYSA-N
XLogP2.14
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole (CID 99843477) is 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole is CCCc1nc(CS(=O)(=O)c2nnc(C(F)F)n2C)cs1.
What is the InChIKey of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole?
The InChIKey is FPVREXACVTUTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O2S2/c1-3-4-8-14-7(5-20-8)6-21(18,19)11-16-15-10(9(12)13)17(11)2/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole?
4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole has a molecular weight of 336.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfonylmethyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 99843477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).