2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

C20H16ClF3N4 — CID 21431481

IUPAC2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC1=NN=C(CCCl)CN12
InChIInChI=1S/C20H16ClF3N4/c21-9-8-15-12-28-17-7-6-14(20(22,23)24)10-16(17)19(13-4-2-1-3-5-13)25-11-18(28)27-26-15/h1-7,10H,8-9,11-12H2
InChIKeyLRPNNNDXYHPEPS-UHFFFAOYSA-N
MW404.82 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 21431481) has the molecular formula C20H16ClF3N4 and a molecular weight of 404.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID21431481
Molecular FormulaC20H16ClF3N4
Molecular Weight404.82 g/mol
Exact Mass404.10
IUPAC Name2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC1=NN=C(CCCl)CN12
InChIInChI=1S/C20H16ClF3N4/c21-9-8-15-12-28-17-7-6-14(20(22,23)24)10-16(17)19(13-4-2-1-3-5-13)25-11-18(28)27-26-15/h1-7,10H,8-9,11-12H2
InChIKeyLRPNNNDXYHPEPS-UHFFFAOYSA-N
XLogP4.76
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 21431481) is 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC1=NN=C(CCCl)CN12.
What is the InChIKey of 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is LRPNNNDXYHPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4/c21-9-8-15-12-28-17-7-6-14(20(22,23)24)10-16(17)19(13-4-2-1-3-5-13)25-11-18(28)27-26-15/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 404.82 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21431481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).