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

C24H19Cl2N5O — CID 18975067

IUPAC4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)cc1Cl
InChIInChI=1S/C24H19Cl2N5O/c1-15-27-28-24-30(14-16-7-12-22(32-2)20(26)13-16)29-23(17-8-10-18(25)11-9-17)19-5-3-4-6-21(19)31(15)24/h3-13H,14H2,1-2H3
InChIKeyPAWDVGIQHYSHFV-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.66
Rot. Bonds4

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

4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (PubChem CID 18975067) has the molecular formula C24H19Cl2N5O and a molecular weight of 464.36 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
PubChem CID18975067
Molecular FormulaC24H19Cl2N5O
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)cc1Cl
InChIInChI=1S/C24H19Cl2N5O/c1-15-27-28-24-30(14-16-7-12-22(32-2)20(26)13-16)29-23(17-8-10-18(25)11-9-17)19-5-3-4-6-21(19)31(15)24/h3-13H,14H2,1-2H3
InChIKeyPAWDVGIQHYSHFV-UHFFFAOYSA-N
XLogP5.66
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-4-[(2,5-difluorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974957
6-(4-chlorophenyl)-1-methyl-4-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974933
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
N-[[6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]aniline
CID 18975044
6-(4-chlorophenyl)-1-methyl-4-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974986
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
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
CID 135703259
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-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 142639803
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
CID 159626921
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 123974182

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (CID 18975067) is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The InChIKey is PAWDVGIQHYSHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O/c1-15-27-28-24-30(14-16-7-12-22(32-2)20(26)13-16)29-23(17-8-10-18(25)11-9-17)19-5-3-4-6-21(19)31(15)24/h3-13H,14H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine has a molecular weight of 464.36 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is sourced from PubChem (CID 18975067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).