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

C8H8ClN3OS2 — CID 47106388

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C8H8ClN3OS2/c1-12-7(13)10-11-8(12)14-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H,10,13)
InChIKeyKLKBMNHYZAOFTQ-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.12
Rot. Bonds3

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

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 47106388) has the molecular formula C8H8ClN3OS2 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID47106388
Molecular FormulaC8H8ClN3OS2
Molecular Weight261.76 g/mol
Exact Mass260.98
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C8H8ClN3OS2/c1-12-7(13)10-11-8(12)14-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H,10,13)
InChIKeyKLKBMNHYZAOFTQ-UHFFFAOYSA-N
XLogP2.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 47106388) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KLKBMNHYZAOFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS2/c1-12-7(13)10-11-8(12)14-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H,10,13).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 261.76 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47106388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).