(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol

C9H13F3N4OS — CID 156507034

IUPAC(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
SMILESO[C@@H](CS)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6(17)5-18/h6,17-18H,1-5H2/t6-/m1/s1
InChIKeyPSFFPDQPIVJXRZ-ZCFIWIBFSA-N
MW282.29 g/mol
LogP0.40
Rot. Bonds3

About (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol

(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol (PubChem CID 156507034) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
PubChem CID156507034
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
SMILESO[C@@H](CS)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6(17)5-18/h6,17-18H,1-5H2/t6-/m1/s1
InChIKeyPSFFPDQPIVJXRZ-ZCFIWIBFSA-N
XLogP0.40
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol?
The IUPAC name of (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol (CID 156507034) is (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol?
The canonical SMILES for (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol is O[C@@H](CS)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol?
The InChIKey is PSFFPDQPIVJXRZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6(17)5-18/h6,17-18H,1-5H2/t6-/m1/s1.
What are the key properties of (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol?
(2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol has a molecular weight of 282.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-sulfanyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol is sourced from PubChem (CID 156507034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).