3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

C10H13F2N5S — CID 17419923

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C10H13F2N5S/c1-6(2)8-14-10(16-15-8)18-5-7-13-3-4-17(7)9(11)12/h3-4,6,9H,5H2,1-2H3,(H,14,15,16)
InChIKeyYUPZQWXOYLQKAQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.81
Rot. Bonds5

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 17419923) has the molecular formula C10H13F2N5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID17419923
Molecular FormulaC10H13F2N5S
Molecular Weight273.31 g/mol
Exact Mass273.09
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C10H13F2N5S/c1-6(2)8-14-10(16-15-8)18-5-7-13-3-4-17(7)9(11)12/h3-4,6,9H,5H2,1-2H3,(H,14,15,16)
InChIKeyYUPZQWXOYLQKAQ-UHFFFAOYSA-N
XLogP2.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (CID 17419923) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(SCc2nccn2C(F)F)n[nH]1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is YUPZQWXOYLQKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N5S/c1-6(2)8-14-10(16-15-8)18-5-7-13-3-4-17(7)9(11)12/h3-4,6,9H,5H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 273.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 17419923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).