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

C9H9ClF2N4O2S2 — CID 166303461

IUPAC4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2nc(Cl)cs2)c1C(F)F
InChIInChI=1S/C9H9ClF2N4O2S2/c1-16-8(9(11)12)5(14-15-16)3-20(17,18)4-7-13-6(10)2-19-7/h2,9H,3-4H2,1H3
InChIKeyZUAPKJCOTMOIDI-UHFFFAOYSA-N
MW342.78 g/mol
LogP1.98
Rot. Bonds5

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

4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 166303461) has the molecular formula C9H9ClF2N4O2S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID166303461
Molecular FormulaC9H9ClF2N4O2S2
Molecular Weight342.78 g/mol
Exact Mass341.98
IUPAC Name4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nnc(CS(=O)(=O)Cc2nc(Cl)cs2)c1C(F)F
InChIInChI=1S/C9H9ClF2N4O2S2/c1-16-8(9(11)12)5(14-15-16)3-20(17,18)4-7-13-6(10)2-19-7/h2,9H,3-4H2,1H3
InChIKeyZUAPKJCOTMOIDI-UHFFFAOYSA-N
XLogP1.98
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.98
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-Cyclopropyl-4-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
CID 166263703
4-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(methoxymethyl)-1,3-thiazole
CID 166373194
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
4-[[5-(Difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-2-(trifluoromethyl)-1,3-thiazole
CID 167974897
2-[(3-Ethyl-5-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 167975886
2-[(1-Ethyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 167979878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole (CID 166303461) is 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is Cn1nnc(CS(=O)(=O)Cc2nc(Cl)cs2)c1C(F)F.
What is the InChIKey of 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is ZUAPKJCOTMOIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N4O2S2/c1-16-8(9(11)12)5(14-15-16)3-20(17,18)4-7-13-6(10)2-19-7/h2,9H,3-4H2,1H3.
What are the key properties of 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole?
4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 342.78 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 166303461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).