4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid

C24H18N6O4 — CID 70344525

IUPAC4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(C(=O)O)cc1)=NN2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N6O4/c1-15-25-26-24-28(14-16-6-12-19(13-7-16)30(33)34)27-22(17-8-10-18(11-9-17)23(31)32)20-4-2-3-5-21(20)29(15)24/h2-13H,14H2,1H3,(H,31,32)
InChIKeyJUUKFBWNGDRQER-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.95
Rot. Bonds5

About 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid

4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid (PubChem CID 70344525) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid
PubChem CID70344525
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(C(=O)O)cc1)=NN2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N6O4/c1-15-25-26-24-28(14-16-6-12-19(13-7-16)30(33)34)27-22(17-8-10-18(11-9-17)23(31)32)20-4-2-3-5-21(20)29(15)24/h2-13H,14H2,1H3,(H,31,32)
InChIKeyJUUKFBWNGDRQER-UHFFFAOYSA-N
XLogP3.95
TPSA126.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
6-(4-chlorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
CID 18974866
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 40549952
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid?
The IUPAC name of 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid (CID 70344525) is 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid.
What is the SMILES notation for 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid?
The canonical SMILES for 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid is Cc1nnc2n1-c1ccccc1C(c1ccc(C(=O)O)cc1)=NN2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid?
The InChIKey is JUUKFBWNGDRQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4/c1-15-25-26-24-28(14-16-6-12-19(13-7-16)30(33)34)27-22(17-8-10-18(11-9-17)23(31)32)20-4-2-3-5-21(20)29(15)24/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid?
4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid has a molecular weight of 454.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]benzoic acid is sourced from PubChem (CID 70344525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).