3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H20N4O2S — CID 63676563

IUPAC3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1cc(Sc2n[nH]c(=O)n2CCC)ccc1N
InChIInChI=1S/C14H20N4O2S/c1-3-7-18-13(19)16-17-14(18)21-10-5-6-11(15)12(9-10)20-8-4-2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,19)
InChIKeyGYLRDZCSCUZNOI-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.50
Rot. Bonds7

About 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63676563) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63676563
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1cc(Sc2n[nH]c(=O)n2CCC)ccc1N
InChIInChI=1S/C14H20N4O2S/c1-3-7-18-13(19)16-17-14(18)21-10-5-6-11(15)12(9-10)20-8-4-2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,19)
InChIKeyGYLRDZCSCUZNOI-UHFFFAOYSA-N
XLogP2.50
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63676563) is 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCOc1cc(Sc2n[nH]c(=O)n2CCC)ccc1N.
What is the InChIKey of 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is GYLRDZCSCUZNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-7-18-13(19)16-17-14(18)21-10-5-6-11(15)12(9-10)20-8-4-2/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,19).
What are the key properties of 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63676563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).