2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol

C18H23N3O5 — CID 59360678

IUPAC2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(COc3ccc4c(c3)CCCC4)nn2)C(O)C1O
InChIInChI=1S/C18H23N3O5/c22-15-10-26-18(17(24)16(15)23)21-8-13(19-20-21)9-25-14-6-5-11-3-1-2-4-12(11)7-14/h5-8,15-18,22-24H,1-4,9-10H2
InChIKeyJFUBGRWGNHIJRW-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.35
Rot. Bonds4

About 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol

2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 59360678) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID59360678
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(COc3ccc4c(c3)CCCC4)nn2)C(O)C1O
InChIInChI=1S/C18H23N3O5/c22-15-10-26-18(17(24)16(15)23)21-8-13(19-20-21)9-25-14-6-5-11-3-1-2-4-12(11)7-14/h5-8,15-18,22-24H,1-4,9-10H2
InChIKeyJFUBGRWGNHIJRW-UHFFFAOYSA-N
XLogP0.35
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol (CID 59360678) is 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol is OC1COC(n2cc(COc3ccc4c(c3)CCCC4)nn2)C(O)C1O.
What is the InChIKey of 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is JFUBGRWGNHIJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15-10-26-18(17(24)16(15)23)21-8-13(19-20-21)9-25-14-6-5-11-3-1-2-4-12(11)7-14/h5-8,15-18,22-24H,1-4,9-10H2.
What are the key properties of 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol?
2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 361.40 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59360678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).