4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

C15H20N8O2 — CID 3317300

IUPAC4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESNNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C15H20N8O2/c16-21-14-18-13(17-11-5-7-12(8-6-11)23(24)25)19-15(20-14)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10,16H2,(H2,17,18,19,20,21)
InChIKeyMNWXQCNWVLHIEE-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.19
Rot. Bonds5

About 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (PubChem CID 3317300) has the molecular formula C15H20N8O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
PubChem CID3317300
Molecular FormulaC15H20N8O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESNNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C15H20N8O2/c16-21-14-18-13(17-11-5-7-12(8-6-11)23(24)25)19-15(20-14)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10,16H2,(H2,17,18,19,20,21)
InChIKeyMNWXQCNWVLHIEE-UHFFFAOYSA-N
XLogP2.19
TPSA135.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (CID 3317300) is 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The InChIKey is MNWXQCNWVLHIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O2/c16-21-14-18-13(17-11-5-7-12(8-6-11)23(24)25)19-15(20-14)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10,16H2,(H2,17,18,19,20,21).
What are the key properties of 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine has a molecular weight of 344.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 3317300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).