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

C9H9ClN4OS — CID 62897501

IUPAC3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccnc2Cl)n[nH]c1=O
InChIInChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-5-6-3-2-4-11-7(6)10/h2-4H,5H2,1H3,(H,12,15)
InChIKeyNGLWMYCJYVUGFM-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.45
Rot. Bonds3

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

3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62897501) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62897501
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccnc2Cl)n[nH]c1=O
InChIInChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-5-6-3-2-4-11-7(6)10/h2-4H,5H2,1H3,(H,12,15)
InChIKeyNGLWMYCJYVUGFM-UHFFFAOYSA-N
XLogP1.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.45
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-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62897501) is 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2cccnc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NGLWMYCJYVUGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-5-6-3-2-4-11-7(6)10/h2-4H,5H2,1H3,(H,12,15).
What are the key properties of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.72 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62897501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).