3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

C13H15N4O4- — CID 5002371

IUPAC3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(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)/p-1
InChIKeyCIKGWLMBQJIERA-UHFFFAOYSA-M
MW291.29 g/mol
LogP0.23
Rot. Bonds3

About 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (PubChem CID 5002371) has the molecular formula C13H15N4O4- and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Name3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
PubChem CID5002371
Molecular FormulaC13H15N4O4-
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(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)/p-1
InChIKeyCIKGWLMBQJIERA-UHFFFAOYSA-M
XLogP0.23
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.23
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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Related Compounds

methyl 3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 9549159
3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601625
(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 2856977
3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601626
Cambridge id 5632010
CID 2856926
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic Acid
CID 3710351
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-(1,2,4-Triazol-1-yl)adamantane-1-carboxylate
CID 78432947
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 725936
3-(3-Bromo-[1,2,4]triazol-1-YL)-adamantane-1-carboxylic acid
CID 726903

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (CID 5002371) is 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The canonical SMILES for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is O=C([O-])C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The InChIKey is CIKGWLMBQJIERA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 5002371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).