2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

C8H7F3N4O2S2 — CID 91652518

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCn1ncnc1S(=O)(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H7F3N4O2S2/c1-15-7(12-4-13-15)19(16,17)3-6-14-5(2-18-6)8(9,10)11/h2,4H,3H2,1H3
InChIKeySOPVIORWCIZDLZ-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.26
Rot. Bonds3

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

2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 91652518) has the molecular formula C8H7F3N4O2S2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID91652518
Molecular FormulaC8H7F3N4O2S2
Molecular Weight312.30 g/mol
Exact Mass312.00
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCn1ncnc1S(=O)(=O)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H7F3N4O2S2/c1-15-7(12-4-13-15)19(16,17)3-6-14-5(2-18-6)8(9,10)11/h2,4H,3H2,1H3
InChIKeySOPVIORWCIZDLZ-UHFFFAOYSA-N
XLogP1.26
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 91652518) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is Cn1ncnc1S(=O)(=O)Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is SOPVIORWCIZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2S2/c1-15-7(12-4-13-15)19(16,17)3-6-14-5(2-18-6)8(9,10)11/h2,4H,3H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 312.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 91652518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).