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

C14H17N5O2 — CID 105362579

IUPAC5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCc2ccccc2[N+](=O)[O-])nc1CC
InChIInChI=1S/C14H17N5O2/c1-3-11-12(4-2)17-18-14(16-11)15-9-10-7-5-6-8-13(10)19(20)21/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyWBXZSXFLVBOOAQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.52
Rot. Bonds6

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

5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 105362579) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID105362579
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCc2ccccc2[N+](=O)[O-])nc1CC
InChIInChI=1S/C14H17N5O2/c1-3-11-12(4-2)17-18-14(16-11)15-9-10-7-5-6-8-13(10)19(20)21/h5-8H,3-4,9H2,1-2H3,(H,15,16,18)
InChIKeyWBXZSXFLVBOOAQ-UHFFFAOYSA-N
XLogP2.52
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.52
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'}

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Related Compounds

2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
CID 114156678
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
1-ethyl-3-[(2-nitrophenyl)methylamino]pyrazin-2-one
CID 62927584
(2-nitrophenyl)methylcarbamic acid
CID 18621803

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine (CID 105362579) is 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine is CCc1nnc(NCc2ccccc2[N+](=O)[O-])nc1CC.
What is the InChIKey of 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is WBXZSXFLVBOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-3-11-12(4-2)17-18-14(16-11)15-9-10-7-5-6-8-13(10)19(20)21/h5-8H,3-4,9H2,1-2H3,(H,15,16,18).
What are the key properties of 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine?
5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 287.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 105362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).