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

C21H17N5O4 — CID 171904962

IUPAC2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(Cn1cc(COc2ccc3ccccc3c2)nn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O4/c27-21(22-17-6-3-7-19(11-17)26(28)29)13-25-12-18(23-24-25)14-30-20-9-8-15-4-1-2-5-16(15)10-20/h1-12H,13-14H2,(H,22,27)
InChIKeyYMKVRTWWJHAAJV-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.56
Rot. Bonds7

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

2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 171904962) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
PubChem CID171904962
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(Cn1cc(COc2ccc3ccccc3c2)nn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O4/c27-21(22-17-6-3-7-19(11-17)26(28)29)13-25-12-18(23-24-25)14-30-20-9-8-15-4-1-2-5-16(15)10-20/h1-12H,13-14H2,(H,22,27)
InChIKeyYMKVRTWWJHAAJV-UHFFFAOYSA-N
XLogP3.56
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.56
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-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-phenylacetamide
CID 162648543
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687442
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
CID 171391927
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
5-[4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 11525657
N-(3-nitrophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705142
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 162665699
N-(2-chlorophenyl)-2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]acetamide
CID 162642849

Frequently Asked Questions

What is the IUPAC name of 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide (CID 171904962) is 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide is O=C(Cn1cc(COc2ccc3ccccc3c2)nn1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is YMKVRTWWJHAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c27-21(22-17-6-3-7-19(11-17)26(28)29)13-25-12-18(23-24-25)14-30-20-9-8-15-4-1-2-5-16(15)10-20/h1-12H,13-14H2,(H,22,27).
What are the key properties of 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide?
2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 403.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 171904962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).