N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide

C26H21N7O4 — CID 146681054

IUPACN-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide
SMILESCc1c(NC(=O)Cn2cc(CNC(=O)c3c4ccccc4nc4ccccc34)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H21N7O4/c1-16-20(11-6-12-23(16)33(36)37)29-24(34)15-32-14-17(30-31-32)13-27-26(35)25-18-7-2-4-9-21(18)28-22-10-5-3-8-19(22)25/h2-12,14H,13,15H2,1H3,(H,27,35)(H,29,34)
InChIKeyNZLOGNFTTURKJM-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.76
Rot. Bonds7

About N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide

N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide (PubChem CID 146681054) has the molecular formula C26H21N7O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide
PubChem CID146681054
Molecular FormulaC26H21N7O4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC NameN-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide
SMILESCc1c(NC(=O)Cn2cc(CNC(=O)c3c4ccccc4nc4ccccc34)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H21N7O4/c1-16-20(11-6-12-23(16)33(36)37)29-24(34)15-32-14-17(30-31-32)13-27-26(35)25-18-7-2-4-9-21(18)28-22-10-5-3-8-19(22)25/h2-12,14H,13,15H2,1H3,(H,27,35)(H,29,34)
InChIKeyNZLOGNFTTURKJM-UHFFFAOYSA-N
XLogP3.76
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide
CID 62399826
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CID 46809389
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 60548874
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518
N-(2-methyl-3-nitrophenyl)-2-pyridin-2-ylacetamide
CID 110468233
N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 175683832
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653327
N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 29460804
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
(2-methyl-3-nitrophenyl)urea
CID 22416531

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide?
The IUPAC name of N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide (CID 146681054) is N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide?
The canonical SMILES for N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide is Cc1c(NC(=O)Cn2cc(CNC(=O)c3c4ccccc4nc4ccccc34)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide?
The InChIKey is NZLOGNFTTURKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4/c1-16-20(11-6-12-23(16)33(36)37)29-24(34)15-32-14-17(30-31-32)13-27-26(35)25-18-7-2-4-9-21(18)28-22-10-5-3-8-19(22)25/h2-12,14H,13,15H2,1H3,(H,27,35)(H,29,34).
What are the key properties of N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide?
N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide is sourced from PubChem (CID 146681054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).