3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one

C14H15N5O3S — CID 70638831

IUPAC3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)C)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3S/c1-9(2)12-13(20)18(14(23-3)17-16-12)15-8-10-5-4-6-11(7-10)19(21)22/h4-9H,1-3H3
InChIKeyUWBGJPYBWGDRDQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.27
Rot. Bonds5

About 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one

3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one (PubChem CID 70638831) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one
PubChem CID70638831
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)C)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3S/c1-9(2)12-13(20)18(14(23-3)17-16-12)15-8-10-5-4-6-11(7-10)19(21)22/h4-9H,1-3H3
InChIKeyUWBGJPYBWGDRDQ-UHFFFAOYSA-N
XLogP2.27
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The IUPAC name of 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one (CID 70638831) is 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The canonical SMILES for 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one is CSc1nnc(C(C)C)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The InChIKey is UWBGJPYBWGDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-9(2)12-13(20)18(14(23-3)17-16-12)15-8-10-5-4-6-11(7-10)19(21)22/h4-9H,1-3H3.
What are the key properties of 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one?
3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one has a molecular weight of 333.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 70638831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).