2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22N4O5 — CID 44814808

IUPAC2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1
InChIInChI=1S/C16H22N4O5/c1-2-9-3-5-10(6-4-9)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)25-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3
InChIKeyCDRBGGWTAIVTNE-UHFFFAOYSA-N
MW350.38 g/mol
LogP-1.20
Rot. Bonds5

About 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44814808) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44814808
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1
InChIInChI=1S/C16H22N4O5/c1-2-9-3-5-10(6-4-9)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)25-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3
InChIKeyCDRBGGWTAIVTNE-UHFFFAOYSA-N
XLogP-1.20
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44814808) is 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1.
What is the InChIKey of 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CDRBGGWTAIVTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-2-9-3-5-10(6-4-9)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)25-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3.
What are the key properties of 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 350.38 g/mol, XLogP of -1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44814808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).