(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate

C14H14N4O5S — CID 7253884

IUPAC(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O5S/c1-8-10(5-4-6-11(8)18(21)22)13(20)23-7-17-12(19)9(2)15-16-14(17)24-3/h4-6H,7H2,1-3H3
InChIKeyJDEOMLAYDGQOCN-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.70
Rot. Bonds5

About (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate

(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate (PubChem CID 7253884) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate
PubChem CID7253884
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O5S/c1-8-10(5-4-6-11(8)18(21)22)13(20)23-7-17-12(19)9(2)15-16-14(17)24-3/h4-6H,7H2,1-3H3
InChIKeyJDEOMLAYDGQOCN-UHFFFAOYSA-N
XLogP1.70
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
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CID 1263208
prop-2-enyl 2-methyl-3-nitrobenzoate
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2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
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(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
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[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
CID 32970671
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide
CID 3528320
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate (CID 7253884) is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate is CSc1nnc(C)c(=O)n1COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate?
The InChIKey is JDEOMLAYDGQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-8-10(5-4-6-11(8)18(21)22)13(20)23-7-17-12(19)9(2)15-16-14(17)24-3/h4-6H,7H2,1-3H3.
What are the key properties of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate?
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate has a molecular weight of 350.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7253884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).