3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

C11H14F3N3OS — CID 63900639

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CSc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3OS/c12-11(13,14)8(18)5-19-10-16-15-9(6-1-2-6)17(10)7-3-4-7/h6-8,18H,1-5H2
InChIKeyUDIVWDJHRZDLQW-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.51
Rot. Bonds5

About 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63900639) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63900639
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CSc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3OS/c12-11(13,14)8(18)5-19-10-16-15-9(6-1-2-6)17(10)7-3-4-7/h6-8,18H,1-5H2
InChIKeyUDIVWDJHRZDLQW-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63900639) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is OC(CSc1nnc(C2CC2)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UDIVWDJHRZDLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c12-11(13,14)8(18)5-19-10-16-15-9(6-1-2-6)17(10)7-3-4-7/h6-8,18H,1-5H2.
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 293.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).