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

C11H13ClN4OS — CID 31056588

IUPAC3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Cl)nc2)n[nH]c1=O
InChIInChI=1S/C11H13ClN4OS/c1-2-5-16-10(17)14-15-11(16)18-7-8-3-4-9(12)13-6-8/h3-4,6H,2,5,7H2,1H3,(H,14,17)
InChIKeyRJWHJWOKBALEOU-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.32
Rot. Bonds5

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

3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 31056588) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID31056588
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Cl)nc2)n[nH]c1=O
InChIInChI=1S/C11H13ClN4OS/c1-2-5-16-10(17)14-15-11(16)18-7-8-3-4-9(12)13-6-8/h3-4,6H,2,5,7H2,1H3,(H,14,17)
InChIKeyRJWHJWOKBALEOU-UHFFFAOYSA-N
XLogP2.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.32
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 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 31056588) is 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(Cl)nc2)n[nH]c1=O.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is RJWHJWOKBALEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-2-5-16-10(17)14-15-11(16)18-7-8-3-4-9(12)13-6-8/h3-4,6H,2,5,7H2,1H3,(H,14,17).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.77 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 31056588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).