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

C10H9Cl3N4OS — CID 102752352

IUPAC4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O
InChIInChI=1S/C10H9Cl3N4OS/c1-2-3-17-9(18)15-16-10(17)19-8-6(12)4-5(11)7(13)14-8/h4H,2-3H2,1H3,(H,15,18)
InChIKeyJOPWTELCRWVCRC-UHFFFAOYSA-N
MW339.64 g/mol
LogP3.49
Rot. Bonds4

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

4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 102752352) has the molecular formula C10H9Cl3N4OS and a molecular weight of 339.64 g/mol. Its IUPAC name is 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID102752352
Molecular FormulaC10H9Cl3N4OS
Molecular Weight339.64 g/mol
Exact Mass337.96
IUPAC Name4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O
InChIInChI=1S/C10H9Cl3N4OS/c1-2-3-17-9(18)15-16-10(17)19-8-6(12)4-5(11)7(13)14-8/h4H,2-3H2,1H3,(H,15,18)
InChIKeyJOPWTELCRWVCRC-UHFFFAOYSA-N
XLogP3.49
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one (CID 102752352) is 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(Cl)c(Cl)cc2Cl)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JOPWTELCRWVCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N4OS/c1-2-3-17-9(18)15-16-10(17)19-8-6(12)4-5(11)7(13)14-8/h4H,2-3H2,1H3,(H,15,18).
What are the key properties of 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one?
4-propyl-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 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).