4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C11H15F2N5OS — CID 25341727

IUPAC4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2nccn2C(F)F)n[nH]c1=O
InChIInChI=1S/C11H15F2N5OS/c1-2-3-5-18-10(19)15-16-11(18)20-7-8-14-4-6-17(8)9(12)13/h4,6,9H,2-3,5,7H2,1H3,(H,15,19)
InChIKeyWEEXDVRUIZDXMG-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.26
Rot. Bonds7

About 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 25341727) has the molecular formula C11H15F2N5OS and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID25341727
Molecular FormulaC11H15F2N5OS
Molecular Weight303.34 g/mol
Exact Mass303.10
IUPAC Name4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2nccn2C(F)F)n[nH]c1=O
InChIInChI=1S/C11H15F2N5OS/c1-2-3-5-18-10(19)15-16-11(18)20-7-8-14-4-6-17(8)9(12)13/h4,6,9H,2-3,5,7H2,1H3,(H,15,19)
InChIKeyWEEXDVRUIZDXMG-UHFFFAOYSA-N
XLogP2.26
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 25341727) is 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2nccn2C(F)F)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WEEXDVRUIZDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5OS/c1-2-3-5-18-10(19)15-16-11(18)20-7-8-14-4-6-17(8)9(12)13/h4,6,9H,2-3,5,7H2,1H3,(H,15,19).
What are the key properties of 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 303.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25341727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).