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

C16H14F3N5S — CID 134045934

IUPAC4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
SMILESFc1ccccc1-c1nnc(SCc2nccn2C(F)F)n1C1CC1
InChIInChI=1S/C16H14F3N5S/c17-12-4-2-1-3-11(12)14-21-22-16(24(14)10-5-6-10)25-9-13-20-7-8-23(13)15(18)19/h1-4,7-8,10,15H,5-6,9H2
InChIKeyWAIHAWUGHQZQMZ-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.30
Rot. Bonds6

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

4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole (PubChem CID 134045934) has the molecular formula C16H14F3N5S and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
PubChem CID134045934
Molecular FormulaC16H14F3N5S
Molecular Weight365.38 g/mol
Exact Mass365.09
IUPAC Name4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
SMILESFc1ccccc1-c1nnc(SCc2nccn2C(F)F)n1C1CC1
InChIInChI=1S/C16H14F3N5S/c17-12-4-2-1-3-11(12)14-21-22-16(24(14)10-5-6-10)25-9-13-20-7-8-23(13)15(18)19/h1-4,7-8,10,15H,5-6,9H2
InChIKeyWAIHAWUGHQZQMZ-UHFFFAOYSA-N
XLogP4.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 24562096
3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 8949859
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560126
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8841500
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43144094
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898802

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole (CID 134045934) is 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole is Fc1ccccc1-c1nnc(SCc2nccn2C(F)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The InChIKey is WAIHAWUGHQZQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5S/c17-12-4-2-1-3-11(12)14-21-22-16(24(14)10-5-6-10)25-9-13-20-7-8-23(13)15(18)19/h1-4,7-8,10,15H,5-6,9H2.
What are the key properties of 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole has a molecular weight of 365.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 134045934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).