3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C12H15N3OS — CID 7455822

IUPAC3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H15N3OS/c1-2-8-15-11(16)13-14-12(15)17-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,16)
InChIKeyKDDMJTNCZBDHCM-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.27
Rot. Bonds5

About 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 7455822) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID7455822
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H15N3OS/c1-2-8-15-11(16)13-14-12(15)17-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,16)
InChIKeyKDDMJTNCZBDHCM-UHFFFAOYSA-N
XLogP2.27
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 7455822) is 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDDMJTNCZBDHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-8-15-11(16)13-14-12(15)17-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,16).
What are the key properties of 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 249.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).