4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one

C10H9Cl3N4OS — CID 102752353

IUPAC4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O
InChIInChI=1S/C10H9Cl3N4OS/c1-4(2)17-9(18)15-16-10(17)19-8-6(12)3-5(11)7(13)14-8/h3-4H,1-2H3,(H,15,18)
InChIKeyGPYWJXMIHKESNH-UHFFFAOYSA-N
MW339.64 g/mol
LogP3.66
Rot. Bonds3

About 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one

4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 102752353) has the molecular formula C10H9Cl3N4OS and a molecular weight of 339.64 g/mol. Its IUPAC name is 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID102752353
Molecular FormulaC10H9Cl3N4OS
Molecular Weight339.64 g/mol
Exact Mass337.96
IUPAC Name4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O
InChIInChI=1S/C10H9Cl3N4OS/c1-4(2)17-9(18)15-16-10(17)19-8-6(12)3-5(11)7(13)14-8/h3-4H,1-2H3,(H,15,18)
InChIKeyGPYWJXMIHKESNH-UHFFFAOYSA-N
XLogP3.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
3-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80735091
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769
2-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883315
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102761476
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80891698
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 62883314
3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114866308
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62884447
3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one (CID 102752353) is 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O.
What is the InChIKey of 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GPYWJXMIHKESNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N4OS/c1-4(2)17-9(18)15-16-10(17)19-8-6(12)3-5(11)7(13)14-8/h3-4H,1-2H3,(H,15,18).
What are the key properties of 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 339.64 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).