6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

C25H20ClN5 — CID 18974866

IUPAC6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C/C=C/c1ccccc1
InChIInChI=1S/C25H20ClN5/c1-18-27-28-25-30(17-7-10-19-8-3-2-4-9-19)29-24(20-13-15-21(26)16-14-20)22-11-5-6-12-23(22)31(18)25/h2-16H,17H2,1H3/b10-7+
InChIKeyBTWVFXBUWYASKC-JXMROGBWSA-N
MW425.92 g/mol
LogP5.51
Rot. Bonds4

About 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (PubChem CID 18974866) has the molecular formula C25H20ClN5 and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
PubChem CID18974866
Molecular FormulaC25H20ClN5
Molecular Weight425.92 g/mol
Exact Mass425.14
IUPAC Name6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C/C=C/c1ccccc1
InChIInChI=1S/C25H20ClN5/c1-18-27-28-25-30(17-7-10-19-8-3-2-4-9-19)29-24(20-13-15-21(26)16-14-20)22-11-5-6-12-23(22)31(18)25/h2-16H,17H2,1H3/b10-7+
InChIKeyBTWVFXBUWYASKC-JXMROGBWSA-N
XLogP5.51
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (CID 18974866) is 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C/C=C/c1ccccc1.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The InChIKey is BTWVFXBUWYASKC-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20ClN5/c1-18-27-28-25-30(17-7-10-19-8-3-2-4-9-19)29-24(20-13-15-21(26)16-14-20)22-11-5-6-12-23(22)31(18)25/h2-16H,17H2,1H3/b10-7+.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine has a molecular weight of 425.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is sourced from PubChem (CID 18974866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).