2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol

C18H19N3O4S — CID 59360717

IUPAC2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(CSc3ccc4ccccc4c3)nn2)C(O)C1O
InChIInChI=1S/C18H19N3O4S/c22-15-9-25-18(17(24)16(15)23)21-8-13(19-20-21)10-26-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,15-18,22-24H,9-10H2
InChIKeyAQLHQDCKKPRBJB-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.34
Rot. Bonds4

About 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol

2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 59360717) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID59360717
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(CSc3ccc4ccccc4c3)nn2)C(O)C1O
InChIInChI=1S/C18H19N3O4S/c22-15-9-25-18(17(24)16(15)23)21-8-13(19-20-21)10-26-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,15-18,22-24H,9-10H2
InChIKeyAQLHQDCKKPRBJB-UHFFFAOYSA-N
XLogP1.34
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol (CID 59360717) is 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol is OC1COC(n2cc(CSc3ccc4ccccc4c3)nn2)C(O)C1O.
What is the InChIKey of 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is AQLHQDCKKPRBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-15-9-25-18(17(24)16(15)23)21-8-13(19-20-21)10-26-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,15-18,22-24H,9-10H2.
What are the key properties of 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol?
2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 373.43 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalen-2-ylsulfanylmethyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59360717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).