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

C12H14F2N4O2S2 — CID 166263703

IUPAC2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2csc(C3CC3)n2)c1C(F)F
InChIInChI=1S/C12H14F2N4O2S2/c1-18-10(11(13)14)9(16-17-18)6-22(19,20)5-8-4-21-12(15-8)7-2-3-7/h4,7,11H,2-3,5-6H2,1H3
InChIKeyOMQLJUHWWYYJMG-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.20
Rot. Bonds6

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

2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 166263703) has the molecular formula C12H14F2N4O2S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID166263703
Molecular FormulaC12H14F2N4O2S2
Molecular Weight348.40 g/mol
Exact Mass348.05
IUPAC Name2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2csc(C3CC3)n2)c1C(F)F
InChIInChI=1S/C12H14F2N4O2S2/c1-18-10(11(13)14)9(16-17-18)6-22(19,20)5-8-4-21-12(15-8)7-2-3-7/h4,7,11H,2-3,5-6H2,1H3
InChIKeyOMQLJUHWWYYJMG-UHFFFAOYSA-N
XLogP2.20
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 167848124
4-[(1-Ethyltriazol-4-yl)methylsulfonylmethyl]-2-(trifluoromethyl)-1,3-thiazole
CID 167910171
5-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-4-methyl-1,3-thiazole
CID 167922577

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (CID 166263703) is 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is Cn1nnc(CS(=O)(=O)Cc2csc(C3CC3)n2)c1C(F)F.
What is the InChIKey of 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is OMQLJUHWWYYJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S2/c1-18-10(11(13)14)9(16-17-18)6-22(19,20)5-8-4-21-12(15-8)7-2-3-7/h4,7,11H,2-3,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 348.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 166263703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).