3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

C13H15BrN4O4 — CID 3710351

IUPAC3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
InChIInChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyDIYLKADNFMGZCX-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.33
Rot. Bonds3

About 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 3710351) has the molecular formula C13H15BrN4O4 and a molecular weight of 371.19 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID3710351
Molecular FormulaC13H15BrN4O4
Molecular Weight371.19 g/mol
Exact Mass370.03
IUPAC Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
InChIInChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyDIYLKADNFMGZCX-UHFFFAOYSA-N
XLogP2.33
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
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

3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601626
3-(3-Bromo-1H-1,2,4-triazol-1-yl)tricyclo(3.3.1.13,7)decane-1-carboxylic acid
CID 601624
methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 5335723
(1R,3S,5R,7S)-3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid
CID 19577716
3-(3-Bromo-[1,2,4]triazol-1-YL)-adamantane-1-carboxylic acid
CID 726903
3-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 3710350
3-(3-Nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 5002371
methyl (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 29955454
(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 40768542
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 98111882
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 98111883
methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 98117738

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 3710351) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2.
What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is DIYLKADNFMGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20).
What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 371.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 3710351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).