6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

C23H16ClF2N5 — CID 18974957

IUPAC6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cc(F)ccc1F
InChIInChI=1S/C23H16ClF2N5/c1-14-27-28-23-30(13-16-12-18(25)10-11-20(16)26)29-22(15-6-8-17(24)9-7-15)19-4-2-3-5-21(19)31(14)23/h2-12H,13H2,1H3
InChIKeyGNTFBFIUIRZVAL-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.28
Rot. Bonds3

About 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (PubChem CID 18974957) has the molecular formula C23H16ClF2N5 and a molecular weight of 435.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
PubChem CID18974957
Molecular FormulaC23H16ClF2N5
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cc(F)ccc1F
InChIInChI=1S/C23H16ClF2N5/c1-14-27-28-23-30(13-16-12-18(25)10-11-20(16)26)29-22(15-6-8-17(24)9-7-15)19-4-2-3-5-21(19)31(14)23/h2-12H,13H2,1H3
InChIKeyGNTFBFIUIRZVAL-UHFFFAOYSA-N
XLogP5.28
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The IUPAC name of 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (CID 18974957) is 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The canonical SMILES for 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2Cc1cc(F)ccc1F.
What is the InChIKey of 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The InChIKey is GNTFBFIUIRZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5/c1-14-27-28-23-30(13-16-12-18(25)10-11-20(16)26)29-22(15-6-8-17(24)9-7-15)19-4-2-3-5-21(19)31(14)23/h2-12H,13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine has a molecular weight of 435.87 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is sourced from PubChem (CID 18974957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).