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

C11H14ClN3OS2 — CID 30474175

IUPAC4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C11H14ClN3OS2/c1-2-3-6-15-10(16)13-14-11(15)17-7-8-4-5-9(12)18-8/h4-5H,2-3,6-7H2,1H3,(H,13,16)
InChIKeySJERWSFDFFSLHG-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.38
Rot. Bonds6

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

4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 30474175) has the molecular formula C11H14ClN3OS2 and a molecular weight of 303.84 g/mol. Its IUPAC name is 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID30474175
Molecular FormulaC11H14ClN3OS2
Molecular Weight303.84 g/mol
Exact Mass303.03
IUPAC Name4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C11H14ClN3OS2/c1-2-3-6-15-10(16)13-14-11(15)17-7-8-4-5-9(12)18-8/h4-5H,2-3,6-7H2,1H3,(H,13,16)
InChIKeySJERWSFDFFSLHG-UHFFFAOYSA-N
XLogP3.38
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 30474175) is 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SJERWSFDFFSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS2/c1-2-3-6-15-10(16)13-14-11(15)17-7-8-4-5-9(12)18-8/h4-5H,2-3,6-7H2,1H3,(H,13,16).
What are the key properties of 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 303.84 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 30474175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).