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

C13H16N4O4 — CID 40768542

IUPAC(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C13H16N4O4/c18-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)16-7-14-11(15-16)17(20)21/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?
InChIKeyCIKGWLMBQJIERA-RFZWMSCOSA-N
MW292.30 g/mol
LogP1.57
Rot. Bonds3

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

(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 40768542) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID40768542
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C13H16N4O4/c18-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)16-7-14-11(15-16)17(20)21/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?
InChIKeyCIKGWLMBQJIERA-RFZWMSCOSA-N
XLogP1.57
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 40768542) is (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is CIKGWLMBQJIERA-RFZWMSCOSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)16-7-14-11(15-16)17(20)21/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?.
What are the key properties of (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 40768542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).