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

C15H15F2N5S — CID 17447205

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3nccn3C(F)F)n2C)c1
InChIInChI=1S/C15H15F2N5S/c1-10-4-3-5-11(8-10)13-19-20-15(21(13)2)23-9-12-18-6-7-22(12)14(16)17/h3-8,14H,9H2,1-2H3
InChIKeyNRFZZVXPCOVXMI-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.67
Rot. Bonds5

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 17447205) has the molecular formula C15H15F2N5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID17447205
Molecular FormulaC15H15F2N5S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3nccn3C(F)F)n2C)c1
InChIInChI=1S/C15H15F2N5S/c1-10-4-3-5-11(8-10)13-19-20-15(21(13)2)23-9-12-18-6-7-22(12)14(16)17/h3-8,14H,9H2,1-2H3
InChIKeyNRFZZVXPCOVXMI-UHFFFAOYSA-N
XLogP3.67
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (CID 17447205) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3nccn3C(F)F)n2C)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is NRFZZVXPCOVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5S/c1-10-4-3-5-11(8-10)13-19-20-15(21(13)2)23-9-12-18-6-7-22(12)14(16)17/h3-8,14H,9H2,1-2H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 335.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 17447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).