(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

C14H14F2N6OS — CID 163322284

IUPAC(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2n[nH]nc12
InChIInChI=1S/C14H14F2N6OS/c1-7(5-23)17-12-11-13(21-22-20-11)19-14(18-12)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,23H,5-6H2,1H3,(H2,17,18,19,20,21,22)/t7-/m1/s1
InChIKeyDOIXIVNPHLJHFY-SSDOTTSWSA-N
MW352.37 g/mol
LogP2.11
Rot. Bonds6

About (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol (PubChem CID 163322284) has the molecular formula C14H14F2N6OS and a molecular weight of 352.37 g/mol. Its IUPAC name is (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
PubChem CID163322284
Molecular FormulaC14H14F2N6OS
Molecular Weight352.37 g/mol
Exact Mass352.09
IUPAC Name(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2n[nH]nc12
InChIInChI=1S/C14H14F2N6OS/c1-7(5-23)17-12-11-13(21-22-20-11)19-14(18-12)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,23H,5-6H2,1H3,(H2,17,18,19,20,21,22)/t7-/m1/s1
InChIKeyDOIXIVNPHLJHFY-SSDOTTSWSA-N
XLogP2.11
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol (CID 163322284) is (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol is C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2n[nH]nc12.
What is the InChIKey of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The InChIKey is DOIXIVNPHLJHFY-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14F2N6OS/c1-7(5-23)17-12-11-13(21-22-20-11)19-14(18-12)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,23H,5-6H2,1H3,(H2,17,18,19,20,21,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol has a molecular weight of 352.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 163322284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).