(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide

C21H25BrN4O3 — CID 994304

IUPAC(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1
InChIInChI=1S/C21H25BrN4O3/c1-28-15-3-4-16(17(6-15)29-2)24-18(27)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,5,7-11H2,1-2H3,(H,24,27)/t13-,14+,20?,21?
InChIKeyRHQXTCPJTIAMAT-ZXPDZVFASA-N
MW461.36 g/mol
LogP3.99
Rot. Bonds5

About (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide

(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide (PubChem CID 994304) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
PubChem CID994304
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1
InChIInChI=1S/C21H25BrN4O3/c1-28-15-3-4-16(17(6-15)29-2)24-18(27)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,5,7-11H2,1-2H3,(H,24,27)/t13-,14+,20?,21?
InChIKeyRHQXTCPJTIAMAT-ZXPDZVFASA-N
XLogP3.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
CID 4319439
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
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-(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
(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
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide (CID 994304) is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide is COc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1.
What is the InChIKey of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The InChIKey is RHQXTCPJTIAMAT-ZXPDZVFASA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-28-15-3-4-16(17(6-15)29-2)24-18(27)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,5,7-11H2,1-2H3,(H,24,27)/t13-,14+,20?,21?.
What are the key properties of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 994304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).