2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol

C16H16BrN3O2S — CID 69167138

IUPAC2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol
SMILESCC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(O)O
InChIInChI=1S/C16H16BrN3O2S/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,21-22H,1-2H3
InChIKeyGUAGYTAUEFACET-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.36
Rot. Bonds4

About 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol

2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol (PubChem CID 69167138) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol
PubChem CID69167138
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol
SMILESCC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(O)O
InChIInChI=1S/C16H16BrN3O2S/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,21-22H,1-2H3
InChIKeyGUAGYTAUEFACET-UHFFFAOYSA-N
XLogP3.36
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol?
The IUPAC name of 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol (CID 69167138) is 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol?
The canonical SMILES for 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol is CC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(O)O.
What is the InChIKey of 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol?
The InChIKey is GUAGYTAUEFACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,21-22H,1-2H3.
What are the key properties of 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol?
2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol has a molecular weight of 394.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropane-1,1-diol is sourced from PubChem (CID 69167138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).