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

C12H15ClN4OS — CID 55129091

IUPAC3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(N)cc2Cl)n[nH]c1=O
InChIInChI=1S/C12H15ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(14)6-10(8)13/h3-4,6H,2,5,7,14H2,1H3,(H,15,18)
InChIKeyJLCYODADTUXWCT-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.51
Rot. Bonds5

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

3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55129091) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55129091
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(N)cc2Cl)n[nH]c1=O
InChIInChI=1S/C12H15ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(14)6-10(8)13/h3-4,6H,2,5,7,14H2,1H3,(H,15,18)
InChIKeyJLCYODADTUXWCT-UHFFFAOYSA-N
XLogP2.51
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 55129091) is 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(N)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JLCYODADTUXWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(14)6-10(8)13/h3-4,6H,2,5,7,14H2,1H3,(H,15,18).
What are the key properties of 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).