N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline

C23H19ClN6 — CID 18975044

IUPACN-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2CNc1ccccc1
InChIInChI=1S/C23H19ClN6/c1-16-26-27-23-29(15-25-19-7-3-2-4-8-19)28-22(17-11-13-18(24)14-12-17)20-9-5-6-10-21(20)30(16)23/h2-14,25H,15H2,1H3
InChIKeyWAUVUZITLPQGBN-UHFFFAOYSA-N
MW414.90 g/mol
LogP4.87
Rot. Bonds4

About N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline

N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline (PubChem CID 18975044) has the molecular formula C23H19ClN6 and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline
PubChem CID18975044
Molecular FormulaC23H19ClN6
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC NameN-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2CNc1ccccc1
InChIInChI=1S/C23H19ClN6/c1-16-26-27-23-29(15-25-19-7-3-2-4-8-19)28-22(17-11-13-18(24)14-12-17)20-9-5-6-10-21(20)30(16)23/h2-14,25H,15H2,1H3
InChIKeyWAUVUZITLPQGBN-UHFFFAOYSA-N
XLogP4.87
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974866
6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974933
6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974957
1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea
CID 139807292
6-(4-chlorophenyl)-1-methyl-4-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974986
4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18975067
6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 142639803
N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide
CID 139807285
4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid
CID 70344525
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 123974182
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline?
The IUPAC name of N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline (CID 18975044) is N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline.
What is the SMILES notation for N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline?
The canonical SMILES for N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2CNc1ccccc1.
What is the InChIKey of N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline?
The InChIKey is WAUVUZITLPQGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6/c1-16-26-27-23-29(15-25-19-7-3-2-4-8-19)28-22(17-11-13-18(24)14-12-17)20-9-5-6-10-21(20)30(16)23/h2-14,25H,15H2,1H3.
What are the key properties of N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline?
N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline has a molecular weight of 414.90 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline is sourced from PubChem (CID 18975044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).