3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one

C10H7ClN4O3 — CID 135839373

IUPAC3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C10H7ClN4O3/c1-5-10(16)12-9(14-13-5)6-2-3-7(11)8(4-6)15(17)18/h2-4H,1H3,(H,12,14,16)
InChIKeyXVROXDOZKXOYOX-UHFFFAOYSA-N
MW266.64 g/mol
LogP1.70
Rot. Bonds2

About 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one

3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135839373) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135839373
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C10H7ClN4O3/c1-5-10(16)12-9(14-13-5)6-2-3-7(11)8(4-6)15(17)18/h2-4H,1H3,(H,12,14,16)
InChIKeyXVROXDOZKXOYOX-UHFFFAOYSA-N
XLogP1.70
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one (CID 135839373) is 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is XVROXDOZKXOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c1-5-10(16)12-9(14-13-5)6-2-3-7(11)8(4-6)15(17)18/h2-4H,1H3,(H,12,14,16).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 266.64 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135839373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).