2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride

C18H15Cl2F3N8O2 — CID 90484465

IUPAC2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C18H14ClF3N8O2.ClH/c1-23-15-26-16(25-12-4-2-3-11(8-12)18(20,21)22)28-17(27-15)29-24-9-10-7-13(30(31)32)5-6-14(10)19;/h2-9H,1H3,(H3,23,25,26,27,28,29);1H/b24-9+;
InChIKeyXOVCEPQSLRMTHW-REHAKMGWSA-N
MW503.27 g/mol
LogP5.11
Rot. Bonds7

About 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 90484465) has the molecular formula C18H15Cl2F3N8O2 and a molecular weight of 503.27 g/mol. Its IUPAC name is 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID90484465
Molecular FormulaC18H15Cl2F3N8O2
Molecular Weight503.27 g/mol
Exact Mass502.06
IUPAC Name2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C18H14ClF3N8O2.ClH/c1-23-15-26-16(25-12-4-2-3-11(8-12)18(20,21)22)28-17(27-15)29-24-9-10-7-13(30(31)32)5-6-14(10)19;/h2-9H,1H3,(H3,23,25,26,27,28,29);1H/b24-9+;
InChIKeyXOVCEPQSLRMTHW-REHAKMGWSA-N
XLogP5.11
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 90484465) is 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is XOVCEPQSLRMTHW-REHAKMGWSA-N. The full InChI is InChI=1S/C18H14ClF3N8O2.ClH/c1-23-15-26-16(25-12-4-2-3-11(8-12)18(20,21)22)28-17(27-15)29-24-9-10-7-13(30(31)32)5-6-14(10)19;/h2-9H,1H3,(H3,23,25,26,27,28,29);1H/b24-9+;.
What are the key properties of 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 503.27 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 90484465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).