1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole

C11H12N4O3 — CID 63812476

IUPAC1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
SMILESCCCOc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-2-5-18-11-6-9(14-8-12-7-13-14)3-4-10(11)15(16)17/h3-4,6-8H,2,5H2,1H3
InChIKeyVYBYNNQYQHZGOB-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.96
Rot. Bonds5

About 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole

1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole (PubChem CID 63812476) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
PubChem CID63812476
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
SMILESCCCOc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-2-5-18-11-6-9(14-8-12-7-13-14)3-4-10(11)15(16)17/h3-4,6-8H,2,5H2,1H3
InChIKeyVYBYNNQYQHZGOB-UHFFFAOYSA-N
XLogP1.96
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole
CID 63812174
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
CID 65462007
5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
CID 79994363
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749
1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
CID 138620313

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole (CID 63812476) is 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole is CCCOc1cc(-n2cncn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole?
The InChIKey is VYBYNNQYQHZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-5-18-11-6-9(14-8-12-7-13-14)3-4-10(11)15(16)17/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole?
1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole has a molecular weight of 248.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 63812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).