3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine

C10H7Cl2N5O2 — CID 114156678

IUPAC3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
SMILESO=[N+]([O-])c1ccccc1CNc1nc(Cl)nnc1Cl
InChIInChI=1S/C10H7Cl2N5O2/c11-8-9(14-10(12)16-15-8)13-5-6-3-1-2-4-7(6)17(18)19/h1-4H,5H2,(H,13,14,16)
InChIKeySTCWZMTUMGRYQC-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.70
Rot. Bonds4

About 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine (PubChem CID 114156678) has the molecular formula C10H7Cl2N5O2 and a molecular weight of 300.11 g/mol. Its IUPAC name is 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
PubChem CID114156678
Molecular FormulaC10H7Cl2N5O2
Molecular Weight300.11 g/mol
Exact Mass299.00
IUPAC Name3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
SMILESO=[N+]([O-])c1ccccc1CNc1nc(Cl)nnc1Cl
InChIInChI=1S/C10H7Cl2N5O2/c11-8-9(14-10(12)16-15-8)13-5-6-3-1-2-4-7(6)17(18)19/h1-4H,5H2,(H,13,14,16)
InChIKeySTCWZMTUMGRYQC-UHFFFAOYSA-N
XLogP2.70
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine
CID 105362579
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80785864
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
3-bromo-5,6-dichloro-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylic acid
CID 89404961
1-ethyl-3-[(2-nitrophenyl)methylamino]pyrazin-2-one
CID 62927584
4,6-dimethyl-2-[(2-nitrophenyl)methylamino]pyridine-3-carbonitrile
CID 60965855
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine (CID 114156678) is 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine is O=[N+]([O-])c1ccccc1CNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine?
The InChIKey is STCWZMTUMGRYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5O2/c11-8-9(14-10(12)16-15-8)13-5-6-3-1-2-4-7(6)17(18)19/h1-4H,5H2,(H,13,14,16).
What are the key properties of 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine has a molecular weight of 300.11 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 114156678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).