2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

C8H6BrF3N4S — CID 122155100

IUPAC2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(Br)nn1Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6BrF3N4S/c1-4-13-7(9)15-16(4)2-6-14-5(3-17-6)8(10,11)12/h3H,2H2,1H3
InChIKeyWSIMITXVIVRFIS-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.87
Rot. Bonds2

About 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 122155100) has the molecular formula C8H6BrF3N4S and a molecular weight of 327.13 g/mol. Its IUPAC name is 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID122155100
Molecular FormulaC8H6BrF3N4S
Molecular Weight327.13 g/mol
Exact Mass325.94
IUPAC Name2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(Br)nn1Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6BrF3N4S/c1-4-13-7(9)15-16(4)2-6-14-5(3-17-6)8(10,11)12/h3H,2H2,1H3
InChIKeyWSIMITXVIVRFIS-UHFFFAOYSA-N
XLogP2.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 122155100) is 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is Cc1nc(Br)nn1Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is WSIMITXVIVRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N4S/c1-4-13-7(9)15-16(4)2-6-14-5(3-17-6)8(10,11)12/h3H,2H2,1H3.
What are the key properties of 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 327.13 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methyl-1,2,4-triazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 122155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).