3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C14H19N3O2S — CID 8630573

IUPAC3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2OCC)n[nH]c1=O
InChIInChI=1S/C14H19N3O2S/c1-3-9-17-13(18)15-16-14(17)20-10-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeySNAZOZQNDPMDOX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.67
Rot. Bonds7

About 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8630573) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8630573
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2OCC)n[nH]c1=O
InChIInChI=1S/C14H19N3O2S/c1-3-9-17-13(18)15-16-14(17)20-10-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeySNAZOZQNDPMDOX-UHFFFAOYSA-N
XLogP2.67
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 8630573) is 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccccc2OCC)n[nH]c1=O.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SNAZOZQNDPMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-9-17-13(18)15-16-14(17)20-10-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8630573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).