methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate

C18H18ClN5O4S — CID 130226370

IUPACmethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)ccc1Cl
InChIInChI=1S/C18H18ClN5O4S/c1-28-18(27)10-6-9(2-3-11(10)19)7-21-15-17-23-22-16(24(17)5-4-20-15)14-13(26)12(25)8-29-14/h2-6,12-14,25-26H,7-8H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1
InChIKeyKEXZMWAICRHOCQ-MGPQQGTHSA-N
MW435.89 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate

methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate (PubChem CID 130226370) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
PubChem CID130226370
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC Namemethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)ccc1Cl
InChIInChI=1S/C18H18ClN5O4S/c1-28-18(27)10-6-9(2-3-11(10)19)7-21-15-17-23-22-16(24(17)5-4-20-15)14-13(26)12(25)8-29-14/h2-6,12-14,25-26H,7-8H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1
InChIKeyKEXZMWAICRHOCQ-MGPQQGTHSA-N
XLogP1.69
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate (CID 130226370) is methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate is COC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The InChIKey is KEXZMWAICRHOCQ-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-28-18(27)10-6-9(2-3-11(10)19)7-21-15-17-23-22-16(24(17)5-4-20-15)14-13(26)12(25)8-29-14/h2-6,12-14,25-26H,7-8H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate has a molecular weight of 435.89 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate is sourced from PubChem (CID 130226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).