3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide

C21H24BrN5O4 — CID 4319439

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24BrN5O4/c1-2-31-15-3-4-16(17(6-15)27(29)30)24-18(28)20-7-13-5-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h3-4,6,12-14H,2,5,7-11H2,1H3,(H,24,28)
InChIKeyWCNPJMZFAZMTON-UHFFFAOYSA-N
MW490.36 g/mol
LogP4.28
Rot. Bonds6

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide (PubChem CID 4319439) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
PubChem CID4319439
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24BrN5O4/c1-2-31-15-3-4-16(17(6-15)27(29)30)24-18(28)20-7-13-5-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h3-4,6,12-14H,2,5,7-11H2,1H3,(H,24,28)
InChIKeyWCNPJMZFAZMTON-UHFFFAOYSA-N
XLogP4.28
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143
3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
CID 19399614
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311369
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide (CID 4319439) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide is CCOc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is WCNPJMZFAZMTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-2-31-15-3-4-16(17(6-15)27(29)30)24-18(28)20-7-13-5-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h3-4,6,12-14H,2,5,7-11H2,1H3,(H,24,28).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 490.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4319439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).