3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C14H20N4O2S — CID 62883033

IUPAC3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCOc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-2-8-18-13(19)16-17-14(18)21-10-5-9-20-12-7-4-3-6-11(12)15/h3-4,6-7H,2,5,8-10,15H2,1H3,(H,16,19)
InChIKeyGRMTVYJYAWOETO-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.12
Rot. Bonds8

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

3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883033) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883033
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCOc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-2-8-18-13(19)16-17-14(18)21-10-5-9-20-12-7-4-3-6-11(12)15/h3-4,6-7H,2,5,8-10,15H2,1H3,(H,16,19)
InChIKeyGRMTVYJYAWOETO-UHFFFAOYSA-N
XLogP2.12
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62883033) is 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCCOc2ccccc2N)n[nH]c1=O.
What is the InChIKey of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is GRMTVYJYAWOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-2-8-18-13(19)16-17-14(18)21-10-5-9-20-12-7-4-3-6-11(12)15/h3-4,6-7H,2,5,8-10,15H2,1H3,(H,16,19).
What are the key properties of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).