2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C7H9F3N2S — CID 139526460

IUPAC2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-2-3-4-5-11-12-6(13-5)7(8,9)10/h2-4H2,1H3
InChIKeyHSWPGDLNUHMTGV-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.90
Rot. Bonds3

About 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 139526460) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID139526460
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-2-3-4-5-11-12-6(13-5)7(8,9)10/h2-4H2,1H3
InChIKeyHSWPGDLNUHMTGV-UHFFFAOYSA-N
XLogP2.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20605525
2-Tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 59734410
2-Ethyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 59964275
2-Pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 70672393
2-Methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
CID 71004644
2-Ethyl-5-(fluoromethyl)-1,3,4-thiadiazole
CID 89030372
2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazole
CID 89178708
2-(1,1-Difluoroethyl)-5-methyl-1,3,4-thiadiazole
CID 89890720
Ethane;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 143140609
2-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazole;pentane
CID 143473767
2-Butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 145124517
2-(2,2-Dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 148420629

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 139526460) is 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole is CCCCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is HSWPGDLNUHMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-2-3-4-5-11-12-6(13-5)7(8,9)10/h2-4H2,1H3.
What are the key properties of 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 210.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 139526460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).