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

C19H19BrCl2N4O — CID 1001312

IUPAC(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H19BrCl2N4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-14(21)15(22)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12+,18?,19?
InChIKeyRXRSUVOXIXUHML-ORMMXULVSA-N
MW470.20 g/mol
LogP5.28
Rot. Bonds3

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

(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide (PubChem CID 1001312) has the molecular formula C19H19BrCl2N4O and a molecular weight of 470.20 g/mol. Its IUPAC name is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
PubChem CID1001312
Molecular FormulaC19H19BrCl2N4O
Molecular Weight470.20 g/mol
Exact Mass468.01
IUPAC Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H19BrCl2N4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-14(21)15(22)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12+,18?,19?
InChIKeyRXRSUVOXIXUHML-ORMMXULVSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.20
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
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-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dichlorophenyl)adamantane-1-carboxamide
CID 4049439
(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-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19392727
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-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide (CID 1001312) is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The InChIKey is RXRSUVOXIXUHML-ORMMXULVSA-N. The full InChI is InChI=1S/C19H19BrCl2N4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-14(21)15(22)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12+,18?,19?.
What are the key properties of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide has a molecular weight of 470.20 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 1001312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).