3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C11H13BrN4OS — CID 114047902

IUPAC3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(Br)c(C)n2)n[nH]c1=O
InChIInChI=1S/C11H13BrN4OS/c1-3-6-16-10(17)14-15-11(16)18-9-5-4-8(12)7(2)13-9/h4-5H,3,6H2,1-2H3,(H,14,17)
InChIKeyJYFNFVQSFAUAFO-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.60
Rot. Bonds4

About 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 114047902) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID114047902
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(Br)c(C)n2)n[nH]c1=O
InChIInChI=1S/C11H13BrN4OS/c1-3-6-16-10(17)14-15-11(16)18-9-5-4-8(12)7(2)13-9/h4-5H,3,6H2,1-2H3,(H,14,17)
InChIKeyJYFNFVQSFAUAFO-UHFFFAOYSA-N
XLogP2.60
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 114047902) is 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(Br)c(C)n2)n[nH]c1=O.
What is the InChIKey of 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JYFNFVQSFAUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-3-6-16-10(17)14-15-11(16)18-9-5-4-8(12)7(2)13-9/h4-5H,3,6H2,1-2H3,(H,14,17).
What are the key properties of 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 329.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114047902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).