3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C11H12BrN3O2S — CID 114063175

IUPAC3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CO)cc2Br)n[nH]c1=O
InChIInChI=1S/C11H12BrN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17)
InChIKeyCHSVXUXETWSJCQ-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.00
Rot. Bonds4

About 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 114063175) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID114063175
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CO)cc2Br)n[nH]c1=O
InChIInChI=1S/C11H12BrN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17)
InChIKeyCHSVXUXETWSJCQ-UHFFFAOYSA-N
XLogP2.00
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 114063175) is 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(CO)cc2Br)n[nH]c1=O.
What is the InChIKey of 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is CHSVXUXETWSJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17).
What are the key properties of 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 330.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114063175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).