4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one

C16H18N4OS — CID 54028813

IUPAC4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)C)c(=O)n1N=CC=Cc1ccccc1
InChIInChI=1S/C16H18N4OS/c1-12(2)14-15(21)20(16(22-3)19-18-14)17-11-7-10-13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyLECPBKBYKMVUDD-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.03
Rot. Bonds5

About 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one

4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one (PubChem CID 54028813) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one
PubChem CID54028813
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)C)c(=O)n1N=CC=Cc1ccccc1
InChIInChI=1S/C16H18N4OS/c1-12(2)14-15(21)20(16(22-3)19-18-14)17-11-7-10-13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyLECPBKBYKMVUDD-UHFFFAOYSA-N
XLogP3.03
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one?
The IUPAC name of 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one (CID 54028813) is 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one?
The canonical SMILES for 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one is CSc1nnc(C(C)C)c(=O)n1N=CC=Cc1ccccc1.
What is the InChIKey of 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one?
The InChIKey is LECPBKBYKMVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-12(2)14-15(21)20(16(22-3)19-18-14)17-11-7-10-13-8-5-4-6-9-13/h4-12H,1-3H3.
What are the key properties of 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one?
4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one has a molecular weight of 314.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 54028813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).