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

C11H16F3N3OS — CID 86792541

IUPAC3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)c1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C11H16F3N3OS/c1-6(2)9-15-16-10(17(9)7-3-4-7)19-5-8(18)11(12,13)14/h6-8,18H,3-5H2,1-2H3
InChIKeyZMOAVSNEGQIFIK-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.75
Rot. Bonds5

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

3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 86792541) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID86792541
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)c1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C11H16F3N3OS/c1-6(2)9-15-16-10(17(9)7-3-4-7)19-5-8(18)11(12,13)14/h6-8,18H,3-5H2,1-2H3
InChIKeyZMOAVSNEGQIFIK-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 86792541) is 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is CC(C)c1nnc(SCC(O)C(F)(F)F)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZMOAVSNEGQIFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-6(2)9-15-16-10(17(9)7-3-4-7)19-5-8(18)11(12,13)14/h6-8,18H,3-5H2,1-2H3.
What are the key properties of 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 295.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 86792541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).