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

C14H15F2N5OS — CID 32830038

IUPAC3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3ccccc3n2C(F)F)n[nH]c1=O
InChIInChI=1S/C14H15F2N5OS/c1-2-7-20-13(22)18-19-14(20)23-8-11-17-9-5-3-4-6-10(9)21(11)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,18,22)
InChIKeyCJBRZHRSYZIKGN-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.02
Rot. Bonds6

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

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 32830038) has the molecular formula C14H15F2N5OS and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID32830038
Molecular FormulaC14H15F2N5OS
Molecular Weight339.37 g/mol
Exact Mass339.10
IUPAC Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3ccccc3n2C(F)F)n[nH]c1=O
InChIInChI=1S/C14H15F2N5OS/c1-2-7-20-13(22)18-19-14(20)23-8-11-17-9-5-3-4-6-10(9)21(11)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,18,22)
InChIKeyCJBRZHRSYZIKGN-UHFFFAOYSA-N
XLogP3.02
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 16625188
7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 16624371
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 25341727
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 38862892
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64537769
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 32830038) is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc3ccccc3n2C(F)F)n[nH]c1=O.
What is the InChIKey of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CJBRZHRSYZIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5OS/c1-2-7-20-13(22)18-19-14(20)23-8-11-17-9-5-3-4-6-10(9)21(11)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,18,22).
What are the key properties of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 339.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 32830038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).