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

C11H13N3O2S — CID 136537035

IUPAC3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1ccccc1CSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H13N3O2S/c1-2-16-9-6-4-3-5-8(9)7-17-11-12-10(15)13-14-11/h3-6H,2,7H2,1H3,(H2,12,13,14,15)
InChIKeyLEAGGQUUKCMBKB-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.79
Rot. Bonds5

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

3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136537035) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136537035
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1ccccc1CSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H13N3O2S/c1-2-16-9-6-4-3-5-8(9)7-17-11-12-10(15)13-14-11/h3-6H,2,7H2,1H3,(H2,12,13,14,15)
InChIKeyLEAGGQUUKCMBKB-UHFFFAOYSA-N
XLogP1.79
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136537035) is 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is CCOc1ccccc1CSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LEAGGQUUKCMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-16-9-6-4-3-5-8(9)7-17-11-12-10(15)13-14-11/h3-6H,2,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 251.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136537035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).