(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol

C12H16ClN5O2S — CID 21027490

IUPAC(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c2nnn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H16ClN5O2S/c1-2-5-21-12-14-10(13)8-11(15-12)18(17-16-8)6-3-4-7(19)9(6)20/h6-7,9,19-20H,2-5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyFHZSUCJNFRALMA-BHNWBGBOSA-N
MW329.81 g/mol
LogP1.43
Rot. Bonds4

About (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol

(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol (PubChem CID 21027490) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol
PubChem CID21027490
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c2nnn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H16ClN5O2S/c1-2-5-21-12-14-10(13)8-11(15-12)18(17-16-8)6-3-4-7(19)9(6)20/h6-7,9,19-20H,2-5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyFHZSUCJNFRALMA-BHNWBGBOSA-N
XLogP1.43
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol (CID 21027490) is (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol is CCCSc1nc(Cl)c2nnn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol?
The InChIKey is FHZSUCJNFRALMA-BHNWBGBOSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-2-5-21-12-14-10(13)8-11(15-12)18(17-16-8)6-3-4-7(19)9(6)20/h6-7,9,19-20H,2-5H2,1H3/t6-,7-,9+/m1/s1.
What are the key properties of (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol?
(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol has a molecular weight of 329.81 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 21027490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).