(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol

C18H19N3O4S — CID 71511992

IUPAC(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol
SMILESCOc1ccc2cc(-c3cn([C@@H]4SC[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1
InChIInChI=1S/C18H19N3O4S/c1-25-13-5-4-10-6-12(3-2-11(10)7-13)14-8-21(20-19-14)18-17(24)16(23)15(22)9-26-18/h2-8,15-18,22-24H,9H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyGPCZKVFGPGHXFV-XMTFNYHQSA-N
MW373.43 g/mol
LogP1.43
Rot. Bonds3

About (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol

(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol (PubChem CID 71511992) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol
PubChem CID71511992
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol
SMILESCOc1ccc2cc(-c3cn([C@@H]4SC[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1
InChIInChI=1S/C18H19N3O4S/c1-25-13-5-4-10-6-12(3-2-11(10)7-13)14-8-21(20-19-14)18-17(24)16(23)15(22)9-26-18/h2-8,15-18,22-24H,9H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyGPCZKVFGPGHXFV-XMTFNYHQSA-N
XLogP1.43
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol (CID 71511992) is (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol is COc1ccc2cc(-c3cn([C@@H]4SC[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1.
What is the InChIKey of (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol?
The InChIKey is GPCZKVFGPGHXFV-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-13-5-4-10-6-12(3-2-11(10)7-13)14-8-21(20-19-14)18-17(24)16(23)15(22)9-26-18/h2-8,15-18,22-24H,9H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol has a molecular weight of 373.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol is sourced from PubChem (CID 71511992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).