trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol

C12H16ClN5OS — CID 87937713

IUPACtrans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol
SMILESCCCSc1nc(Cl)c2nnn([C@H]3CCC[C@@H]3O)c2n1
InChIInChI=1S/C12H16ClN5OS/c1-2-6-20-12-14-10(13)9-11(15-12)18(17-16-9)7-4-3-5-8(7)19/h7-8,19H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyMGBADGOOUYVLCU-YUMQZZPRSA-N
MW313.81 g/mol
LogP2.46
Rot. Bonds4

About trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol

trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol (PubChem CID 87937713) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol
PubChem CID87937713
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Nametrans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol
SMILESCCCSc1nc(Cl)c2nnn([C@H]3CCC[C@@H]3O)c2n1
InChIInChI=1S/C12H16ClN5OS/c1-2-6-20-12-14-10(13)9-11(15-12)18(17-16-9)7-4-3-5-8(7)19/h7-8,19H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyMGBADGOOUYVLCU-YUMQZZPRSA-N
XLogP2.46
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol (CID 87937713) is trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol is CCCSc1nc(Cl)c2nnn([C@H]3CCC[C@@H]3O)c2n1.
What is the InChIKey of trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol?
The InChIKey is MGBADGOOUYVLCU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-2-6-20-12-14-10(13)9-11(15-12)18(17-16-9)7-4-3-5-8(7)19/h7-8,19H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol?
trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol has a molecular weight of 313.81 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol is sourced from PubChem (CID 87937713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).