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

C26H24N6O — CID 139807285

IUPACN-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide
SMILESCNC(=O)c1ccc(CN2N=C(c3ccc(C)cc3)c3ccccc3-n3c(C)nnc32)cc1
InChIInChI=1S/C26H24N6O/c1-17-8-12-20(13-9-17)24-22-6-4-5-7-23(22)32-18(2)28-29-26(32)31(30-24)16-19-10-14-21(15-11-19)25(33)27-3/h4-15H,16H2,1-3H3,(H,27,33)
InChIKeyCOZDNIPAELVEMR-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.02
Rot. Bonds4

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

N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide (PubChem CID 139807285) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide
PubChem CID139807285
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide
SMILESCNC(=O)c1ccc(CN2N=C(c3ccc(C)cc3)c3ccccc3-n3c(C)nnc32)cc1
InChIInChI=1S/C26H24N6O/c1-17-8-12-20(13-9-17)24-22-6-4-5-7-23(22)32-18(2)28-29-26(32)31(30-24)16-19-10-14-21(15-11-19)25(33)27-3/h4-15H,16H2,1-3H3,(H,27,33)
InChIKeyCOZDNIPAELVEMR-UHFFFAOYSA-N
XLogP4.02
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid
CID 70344525
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
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-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974933
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
6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 142639803
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
4-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
CID 162636554
N-cyclopropyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810691
3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one
CID 15678608
N-methyl-4-(phthalazin-1-ylsulfanylmethyl)benzamide
CID 56784451

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide?
The IUPAC name of 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) is N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide is CNC(=O)c1ccc(CN2N=C(c3ccc(C)cc3)c3ccccc3-n3c(C)nnc32)cc1.
What is the InChIKey of N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide?
The InChIKey is COZDNIPAELVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-17-8-12-20(13-9-17)24-22-6-4-5-7-23(22)32-18(2)28-29-26(32)31(30-24)16-19-10-14-21(15-11-19)25(33)27-3/h4-15H,16H2,1-3H3,(H,27,33).
What are the key properties of N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide?
N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[1-methyl-6-(4-methylphenyl)-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-4-yl]methyl]benzamide is sourced from PubChem (CID 139807285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).