3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C9H12ClN5OS — CID 166246946

IUPAC3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(Cl)n(C)n2)n[nH]c1=O
InChIInChI=1S/C9H12ClN5OS/c1-3-15-8(16)11-12-9(15)17-5-6-4-7(10)14(2)13-6/h4H,3,5H2,1-2H3,(H,11,16)
InChIKeyZNODOEPHJVYVKW-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.27
Rot. Bonds4

About 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 166246946) has the molecular formula C9H12ClN5OS and a molecular weight of 273.75 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID166246946
Molecular FormulaC9H12ClN5OS
Molecular Weight273.75 g/mol
Exact Mass273.05
IUPAC Name3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(Cl)n(C)n2)n[nH]c1=O
InChIInChI=1S/C9H12ClN5OS/c1-3-15-8(16)11-12-9(15)17-5-6-4-7(10)14(2)13-6/h4H,3,5H2,1-2H3,(H,11,16)
InChIKeyZNODOEPHJVYVKW-UHFFFAOYSA-N
XLogP1.27
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 166246946) is 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2cc(Cl)n(C)n2)n[nH]c1=O.
What is the InChIKey of 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZNODOEPHJVYVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5OS/c1-3-15-8(16)11-12-9(15)17-5-6-4-7(10)14(2)13-6/h4H,3,5H2,1-2H3,(H,11,16).
What are the key properties of 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 273.75 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166246946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).