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

C19H20BrIN4O — CID 3345236

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1I)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H20BrIN4O/c20-17-22-11-25(24-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16(26)23-15-4-2-1-3-14(15)21/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeyIMKXAXXBNNWHGA-UHFFFAOYSA-N
MW527.20 g/mol
LogP4.58
Rot. Bonds3

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide (PubChem CID 3345236) has the molecular formula C19H20BrIN4O and a molecular weight of 527.20 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
PubChem CID3345236
Molecular FormulaC19H20BrIN4O
Molecular Weight527.20 g/mol
Exact Mass525.99
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1I)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H20BrIN4O/c20-17-22-11-25(24-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16(26)23-15-4-2-1-3-14(15)21/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeyIMKXAXXBNNWHGA-UHFFFAOYSA-N
XLogP4.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.20
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dichlorophenyl)adamantane-1-carboxamide
CID 4049439
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
CID 19399614
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
(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
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
CID 98171064
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide (CID 3345236) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide is O=C(Nc1ccccc1I)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide?
The InChIKey is IMKXAXXBNNWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrIN4O/c20-17-22-11-25(24-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16(26)23-15-4-2-1-3-14(15)21/h1-4,11-13H,5-10H2,(H,23,26).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide has a molecular weight of 527.20 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 3345236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).