1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole

C13H10N4O2 — CID 47058524

IUPAC1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C13H10N4O2/c18-17(19)13-14-9-16(15-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2
InChIKeyGDFFLPRWYFPVHL-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.39
Rot. Bonds3

About 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole

1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole (PubChem CID 47058524) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
PubChem CID47058524
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C13H10N4O2/c18-17(19)13-14-9-16(15-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2
InChIKeyGDFFLPRWYFPVHL-UHFFFAOYSA-N
XLogP2.39
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
CID 62464746
5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
CID 47058562
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 60912197
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
CID 79232650
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
CID 63577972
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole (CID 47058524) is 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(Cc2cccc3ccccc23)n1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole?
The InChIKey is GDFFLPRWYFPVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-17(19)13-14-9-16(15-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole?
1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole has a molecular weight of 254.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 47058524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).