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

C19H20Br2N4O — CID 4057724

IUPACN-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H20Br2N4O/c20-14-1-3-15(4-2-14)23-16(26)18-6-12-5-13(7-18)9-19(8-12,10-18)25-11-22-17(21)24-25/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeyWFGLQUCOMORGAN-UHFFFAOYSA-N
MW480.20 g/mol
LogP4.74
Rot. Bonds3

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

N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 4057724) has the molecular formula C19H20Br2N4O and a molecular weight of 480.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID4057724
Molecular FormulaC19H20Br2N4O
Molecular Weight480.20 g/mol
Exact Mass478.00
IUPAC NameN-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H20Br2N4O/c20-14-1-3-15(4-2-14)23-16(26)18-6-12-5-13(7-18)9-19(8-12,10-18)25-11-22-17(21)24-25/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeyWFGLQUCOMORGAN-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.20
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
(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
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
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
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
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 4057724) is N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1ccc(Br)cc1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is WFGLQUCOMORGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N4O/c20-14-1-3-15(4-2-14)23-16(26)18-6-12-5-13(7-18)9-19(8-12,10-18)25-11-22-17(21)24-25/h1-4,11-13H,5-10H2,(H,23,26).
What are the key properties of N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 480.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 4057724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).