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

C8H9F2N5S — CID 24671140

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C8H9F2N5S/c1-5-12-8(14-13-5)16-4-6-11-2-3-15(6)7(9)10/h2-3,7H,4H2,1H3,(H,12,13,14)
InChIKeyRZXZXHHYAQAWPY-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.00
Rot. Bonds4

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 24671140) has the molecular formula C8H9F2N5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID24671140
Molecular FormulaC8H9F2N5S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C8H9F2N5S/c1-5-12-8(14-13-5)16-4-6-11-2-3-15(6)7(9)10/h2-3,7H,4H2,1H3,(H,12,13,14)
InChIKeyRZXZXHHYAQAWPY-UHFFFAOYSA-N
XLogP2.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.00
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-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 24671140) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2nccn2C(F)F)n[nH]1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is RZXZXHHYAQAWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N5S/c1-5-12-8(14-13-5)16-4-6-11-2-3-15(6)7(9)10/h2-3,7H,4H2,1H3,(H,12,13,14).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 245.26 g/mol, XLogP of 2.00, 4 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-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 24671140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).