(5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

C13H15BrN4O4 — CID 19577716

IUPAC(5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](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)/t7-,8+,12?,13?
InChIKeyDIYLKADNFMGZCX-WTDALBQZSA-N
MW371.19 g/mol
LogP2.33
Rot. Bonds3

About (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

(5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 19577716) has the molecular formula C13H15BrN4O4 and a molecular weight of 371.19 g/mol. Its IUPAC name is (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID19577716
Molecular FormulaC13H15BrN4O4
Molecular Weight371.19 g/mol
Exact Mass370.03
IUPAC Name(5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](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)/t7-,8+,12?,13?
InChIKeyDIYLKADNFMGZCX-WTDALBQZSA-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

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CID 3710350
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CID 29955454
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CID 40768542
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CID 98111882
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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 19577716) is (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2.
What is the InChIKey of (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is DIYLKADNFMGZCX-WTDALBQZSA-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)/t7-,8+,12?,13?.
What are the key properties of (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
(5S,7R)-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 (5S,7R)-3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 19577716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).