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

C13H19F3N4OS — CID 99704502

IUPAC(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CSc1nnc(N2CCCCC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c14-13(15,16)10(21)8-22-12-18-17-11(20(12)9-4-5-9)19-6-2-1-3-7-19/h9-10,21H,1-8H2/t10-/m0/s1
InChIKeyDXMQHKSXXULZML-JTQLQIEISA-N
MW336.38 g/mol
LogP2.62
Rot. Bonds5

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

(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 99704502) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID99704502
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CSc1nnc(N2CCCCC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c14-13(15,16)10(21)8-22-12-18-17-11(20(12)9-4-5-9)19-6-2-1-3-7-19/h9-10,21H,1-8H2/t10-/m0/s1
InChIKeyDXMQHKSXXULZML-JTQLQIEISA-N
XLogP2.62
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99855152
(2R)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99855153
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 16619974
1-[5-(2-chloroprop-2-enylsulfanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 47139656
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78836341
(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
CID 95294716
4-cyclopropyl-3-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47139658
4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 32927153
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 42022686
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586298

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 99704502) is (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is O[C@@H](CSc1nnc(N2CCCCC2)n1C1CC1)C(F)(F)F.
What is the InChIKey of (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DXMQHKSXXULZML-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19F3N4OS/c14-13(15,16)10(21)8-22-12-18-17-11(20(12)9-4-5-9)19-6-2-1-3-7-19/h9-10,21H,1-8H2/t10-/m0/s1.
What are the key properties of (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 336.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 99704502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).