6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

C12H20N4OS — CID 98615019

IUPAC6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(CC(C)C)c(=O)n1/N=C\C(C)C
InChIInChI=1S/C12H20N4OS/c1-8(2)6-10-11(17)16(13-7-9(3)4)12(18-5)15-14-10/h7-9H,6H2,1-5H3/b13-7-
InChIKeyLEERDFCIGQKTOI-QPEQYQDCSA-N
MW268.39 g/mol
LogP2.05
Rot. Bonds5

About 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 98615019) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID98615019
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(CC(C)C)c(=O)n1/N=C\C(C)C
InChIInChI=1S/C12H20N4OS/c1-8(2)6-10-11(17)16(13-7-9(3)4)12(18-5)15-14-10/h7-9H,6H2,1-5H3/b13-7-
InChIKeyLEERDFCIGQKTOI-QPEQYQDCSA-N
XLogP2.05
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.05
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 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 98615019) is 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(CC(C)C)c(=O)n1/N=C\C(C)C.
What is the InChIKey of 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is LEERDFCIGQKTOI-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-8(2)6-10-11(17)16(13-7-9(3)4)12(18-5)15-14-10/h7-9H,6H2,1-5H3/b13-7-.
What are the key properties of 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 268.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-4-[(Z)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 98615019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).