3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole

C19H17F2N3O2S2 — CID 112802992

IUPAC3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1)C(F)F
InChIInChI=1S/C19H17F2N3O2S2/c20-18(21)28(25,26)16-10-6-13(7-11-16)12-27-19-23-22-17(14-8-9-14)24(19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2
InChIKeyGMMGJXPBBZCNJP-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.43
Rot. Bonds7

About 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole

3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 112802992) has the molecular formula C19H17F2N3O2S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID112802992
Molecular FormulaC19H17F2N3O2S2
Molecular Weight421.49 g/mol
Exact Mass421.07
IUPAC Name3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1)C(F)F
InChIInChI=1S/C19H17F2N3O2S2/c20-18(21)28(25,26)16-10-6-13(7-11-16)12-27-19-23-22-17(14-8-9-14)24(19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2
InChIKeyGMMGJXPBBZCNJP-UHFFFAOYSA-N
XLogP4.43
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 31131524
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 40942789
N-benzyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2636392
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 112784148
3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 137017020

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 112802992) is 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole is O=S(=O)(c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1)C(F)F.
What is the InChIKey of 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is GMMGJXPBBZCNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S2/c20-18(21)28(25,26)16-10-6-13(7-11-16)12-27-19-23-22-17(14-8-9-14)24(19)15-4-2-1-3-5-15/h1-7,10-11,14,18H,8-9,12H2.
What are the key properties of 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 421.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 112802992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).