5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole

C5H7F2N3S — CID 131176601

IUPAC5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC(F)F
InChIInChI=1S/C5H7F2N3S/c1-10-5(8-3-9-10)11-2-4(6)7/h3-4H,2H2,1H3
InChIKeyCXUMNNAAICRZCO-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.17
Rot. Bonds3

About 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole

5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole (PubChem CID 131176601) has the molecular formula C5H7F2N3S and a molecular weight of 179.20 g/mol. Its IUPAC name is 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
PubChem CID131176601
Molecular FormulaC5H7F2N3S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC(F)F
InChIInChI=1S/C5H7F2N3S/c1-10-5(8-3-9-10)11-2-4(6)7/h3-4H,2H2,1H3
InChIKeyCXUMNNAAICRZCO-UHFFFAOYSA-N
XLogP1.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Difluoromethyl)-3-methylsulfanyl-1,2,4-triazole
CID 170178992
Ethyl 1h-1,2,4-triazole-1-carbodithioate
CID 133064074
3,3,3-Trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile
CID 103371275
5-(2-Bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602631
3,3,3-Trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 104602966
2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
CID 104604119
1-[2-(Trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
CID 116618215
5-[(3,3-Difluorocyclobutyl)methylsulfanyl]-1-methyl-1,2,4-triazole
CID 126790328
4-Methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole
CID 126996416
5-(2,2-Difluoroethylsulfonyl)-1-methyl-1,2,4-triazole
CID 130634575
3-(2-Fluoroethylsulfanyl)-4-methyl-1,2,4-triazole
CID 130694029
3-[(Difluoromethyl)thio]-4-methyl-4H-1,2,4-triazole
CID 130785018

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole (CID 131176601) is 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole is Cn1ncnc1SCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole?
The InChIKey is CXUMNNAAICRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3S/c1-10-5(8-3-9-10)11-2-4(6)7/h3-4H,2H2,1H3.
What are the key properties of 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole?
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole has a molecular weight of 179.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 131176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).