1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole

C10H10N4O4 — CID 45490177

IUPAC1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole
SMILESCOc1ccc(OC)c(-n2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H10N4O4/c1-17-7-3-4-9(18-2)8(5-7)13-6-11-10(12-13)14(15)16/h3-6H,1-2H3
InChIKeyYJFSJKIAYGTIPP-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.19
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole

1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole (PubChem CID 45490177) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole
PubChem CID45490177
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole
SMILESCOc1ccc(OC)c(-n2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H10N4O4/c1-17-7-3-4-9(18-2)8(5-7)13-6-11-10(12-13)14(15)16/h3-6H,1-2H3
InChIKeyYJFSJKIAYGTIPP-UHFFFAOYSA-N
XLogP1.19
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole (CID 45490177) is 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole is COc1ccc(OC)c(-n2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole?
The InChIKey is YJFSJKIAYGTIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-17-7-3-4-9(18-2)8(5-7)13-6-11-10(12-13)14(15)16/h3-6H,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole?
1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole has a molecular weight of 250.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 45490177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).