(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

C16H15ClFN5O2S — CID 130226649

IUPAC(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3cc(Cl)ccc3F)nccn12
InChIInChI=1S/C16H15ClFN5O2S/c17-9-1-2-10(18)8(5-9)6-20-14-16-22-21-15(23(16)4-3-19-14)13-12(25)11(24)7-26-13/h1-5,11-13,24-25H,6-7H2,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyCDPREAOXVGTNBU-JHJVBQTASA-N
MW395.85 g/mol
LogP2.04
Rot. Bonds4

About (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226649) has the molecular formula C16H15ClFN5O2S and a molecular weight of 395.85 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226649
Molecular FormulaC16H15ClFN5O2S
Molecular Weight395.85 g/mol
Exact Mass395.06
IUPAC Name(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3cc(Cl)ccc3F)nccn12
InChIInChI=1S/C16H15ClFN5O2S/c17-9-1-2-10(18)8(5-9)6-20-14-16-22-21-15(23(16)4-3-19-14)13-12(25)11(24)7-26-13/h1-5,11-13,24-25H,6-7H2,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyCDPREAOXVGTNBU-JHJVBQTASA-N
XLogP2.04
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226649) is (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3cc(Cl)ccc3F)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is CDPREAOXVGTNBU-JHJVBQTASA-N. The full InChI is InChI=1S/C16H15ClFN5O2S/c17-9-1-2-10(18)8(5-9)6-20-14-16-22-21-15(23(16)4-3-19-14)13-12(25)11(24)7-26-13/h1-5,11-13,24-25H,6-7H2,(H,19,20)/t11-,12-,13-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 395.85 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[(5-chloro-2-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).