3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide

C22H25BrN4O — CID 4985430

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C22H25BrN4O/c23-20-24-13-27(26-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(28)25-18-5-4-16-2-1-3-17(16)7-18/h4-5,7,13-15H,1-3,6,8-12H2,(H,25,28)
InChIKeyNAQIGFCZTPSYQM-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.46
Rot. Bonds3

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide (PubChem CID 4985430) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
PubChem CID4985430
Molecular FormulaC22H25BrN4O
Molecular Weight441.37 g/mol
Exact Mass440.12
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C22H25BrN4O/c23-20-24-13-27(26-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(28)25-18-5-4-16-2-1-3-17(16)7-18/h4-5,7,13-15H,1-3,6,8-12H2,(H,25,28)
InChIKeyNAQIGFCZTPSYQM-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide (CID 4985430) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide is O=C(Nc1ccc2c(c1)CCC2)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide?
The InChIKey is NAQIGFCZTPSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c23-20-24-13-27(26-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(28)25-18-5-4-16-2-1-3-17(16)7-18/h4-5,7,13-15H,1-3,6,8-12H2,(H,25,28).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 4.46, 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-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide is sourced from PubChem (CID 4985430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).