3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C16H18FN3OS — CID 7665508

IUPAC3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1F
InChIInChI=1S/C16H18FN3OS/c1-21-14-7-2-10(8-13(14)17)9-22-16-19-18-15(11-3-4-11)20(16)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3
InChIKeyYGDFIVRVHHVGQP-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.93
Rot. Bonds6

About 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 7665508) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID7665508
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1F
InChIInChI=1S/C16H18FN3OS/c1-21-14-7-2-10(8-13(14)17)9-22-16-19-18-15(11-3-4-11)20(16)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3
InChIKeyYGDFIVRVHHVGQP-UHFFFAOYSA-N
XLogP3.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 7665508) is 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1F.
What is the InChIKey of 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is YGDFIVRVHHVGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-21-14-7-2-10(8-13(14)17)9-22-16-19-18-15(11-3-4-11)20(16)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3.
What are the key properties of 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 319.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7665508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).