N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide

C21H17N5O4 — CID 167531306

IUPACN-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide
SMILESCC(=O)Nc1cccc([N+](=O)[O-])c1-n1cc(COc2cccc3ccccc23)nn1
InChIInChI=1S/C21H17N5O4/c1-14(27)22-18-9-5-10-19(26(28)29)21(18)25-12-16(23-24-25)13-30-20-11-4-7-15-6-2-3-8-17(15)20/h2-12H,13H2,1H3,(H,22,27)
InChIKeyBLBIYPKZRLXPFB-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide

N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide (PubChem CID 167531306) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide
PubChem CID167531306
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide
SMILESCC(=O)Nc1cccc([N+](=O)[O-])c1-n1cc(COc2cccc3ccccc23)nn1
InChIInChI=1S/C21H17N5O4/c1-14(27)22-18-9-5-10-19(26(28)29)21(18)25-12-16(23-24-25)13-30-20-11-4-7-15-6-2-3-8-17(15)20/h2-12H,13H2,1H3,(H,22,27)
InChIKeyBLBIYPKZRLXPFB-UHFFFAOYSA-N
XLogP3.87
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-4-nitrophenyl]acetamide
CID 167531304
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
(2S)-2-naphthalen-1-yloxy-N-(2-nitrophenyl)propanamide
CID 7851042
6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
CID 166450252
7-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450237
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390976
2-methyl-5-[[4-[(2-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57393357
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450205
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 1266149

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide?
The IUPAC name of N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide (CID 167531306) is N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide.
What is the SMILES notation for N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide?
The canonical SMILES for N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide is CC(=O)Nc1cccc([N+](=O)[O-])c1-n1cc(COc2cccc3ccccc23)nn1.
What is the InChIKey of N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide?
The InChIKey is BLBIYPKZRLXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-14(27)22-18-9-5-10-19(26(28)29)21(18)25-12-16(23-24-25)13-30-20-11-4-7-15-6-2-3-8-17(15)20/h2-12H,13H2,1H3,(H,22,27).
What are the key properties of N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide?
N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide has a molecular weight of 403.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide is sourced from PubChem (CID 167531306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).