3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H7ClN4O4S — CID 107786185

IUPAC3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN4O4S/c1-14-10(12-8(16)9(17)13-14)20-6-4-2-3-5(11)7(6)15(18)19/h2-4H,1H3,(H,13,17)
InChIKeyZNAOTGUJGALLEA-UHFFFAOYSA-N
MW314.71 g/mol
LogP1.18
Rot. Bonds3

About 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786185) has the molecular formula C10H7ClN4O4S and a molecular weight of 314.71 g/mol. Its IUPAC name is 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786185
Molecular FormulaC10H7ClN4O4S
Molecular Weight314.71 g/mol
Exact Mass313.99
IUPAC Name3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN4O4S/c1-14-10(12-8(16)9(17)13-14)20-6-4-2-3-5(11)7(6)15(18)19/h2-4H,1H3,(H,13,17)
InChIKeyZNAOTGUJGALLEA-UHFFFAOYSA-N
XLogP1.18
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786190
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
CID 104839283
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
CID 104839266
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786185) is 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is ZNAOTGUJGALLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4S/c1-14-10(12-8(16)9(17)13-14)20-6-4-2-3-5(11)7(6)15(18)19/h2-4H,1H3,(H,13,17).
What are the key properties of 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 314.71 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).