(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C15H23ClN4O4S — CID 90258800

IUPAC(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSN1C=C(Cl)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2C1
InChIInChI=1S/C15H23ClN4O4S/c1-2-5-25-19-7-9(16)13-11(8-19)20(18-17-13)10-6-12(24-4-3-21)15(23)14(10)22/h7,10,12,14-15,21-23H,2-6,8H2,1H3/t10-,12+,14+,15-/m0/s1
InChIKeyQSGHHMNPILSGAI-BTQDYEIMSA-N
MW390.89 g/mol
LogP0.73
Rot. Bonds7

About (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 90258800) has the molecular formula C15H23ClN4O4S and a molecular weight of 390.89 g/mol. Its IUPAC name is (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID90258800
Molecular FormulaC15H23ClN4O4S
Molecular Weight390.89 g/mol
Exact Mass390.11
IUPAC Name(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSN1C=C(Cl)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2C1
InChIInChI=1S/C15H23ClN4O4S/c1-2-5-25-19-7-9(16)13-11(8-19)20(18-17-13)10-6-12(24-4-3-21)15(23)14(10)22/h7,10,12,14-15,21-23H,2-6,8H2,1H3/t10-,12+,14+,15-/m0/s1
InChIKeyQSGHHMNPILSGAI-BTQDYEIMSA-N
XLogP0.73
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 90258800) is (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSN1C=C(Cl)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2C1.
What is the InChIKey of (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is QSGHHMNPILSGAI-BTQDYEIMSA-N. The full InChI is InChI=1S/C15H23ClN4O4S/c1-2-5-25-19-7-9(16)13-11(8-19)20(18-17-13)10-6-12(24-4-3-21)15(23)14(10)22/h7,10,12,14-15,21-23H,2-6,8H2,1H3/t10-,12+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 390.89 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 90258800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).