2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid

C8H11F2N3O2S — CID 16783050

IUPAC2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SC(F)F)n1CC(=O)O
InChIInChI=1S/C8H11F2N3O2S/c1-2-3-5-11-12-8(16-7(9)10)13(5)4-6(14)15/h7H,2-4H2,1H3,(H,14,15)
InChIKeyJHRDOFSOACYOJY-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.63
Rot. Bonds6

About 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid

2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid (PubChem CID 16783050) has the molecular formula C8H11F2N3O2S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
PubChem CID16783050
Molecular FormulaC8H11F2N3O2S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SC(F)F)n1CC(=O)O
InChIInChI=1S/C8H11F2N3O2S/c1-2-3-5-11-12-8(16-7(9)10)13(5)4-6(14)15/h7H,2-4H2,1H3,(H,14,15)
InChIKeyJHRDOFSOACYOJY-UHFFFAOYSA-N
XLogP1.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 1451227
2-[[5-Cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074935
2-[[5-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074937
2-[[5-Propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074939
2-[[5-Ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074941
2-[[5-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074943
2-[[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147470
2-[[4-Propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147557
2-[[5-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55176303
2-[[5-Ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227185
2-[[5-Cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227232
2-[[5-Methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227233

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid (CID 16783050) is 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid is CCCc1nnc(SC(F)F)n1CC(=O)O.
What is the InChIKey of 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is JHRDOFSOACYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2S/c1-2-3-5-11-12-8(16-7(9)10)13(5)4-6(14)15/h7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid?
2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 251.26 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 16783050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).