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

C25H26BrN5O — CID 98171047

IUPAC(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C25H26BrN5O/c26-23-27-16-31(30-23)25-13-17-9-18(14-25)12-24(11-17,15-25)22(32)29-21-8-4-7-20(10-21)28-19-5-2-1-3-6-19/h1-8,10,16-18,28H,9,11-15H2,(H,29,32)/t17-,18-,24?,25?/m0/s1
InChIKeyLWOHWYAUUKVQSV-RIZNVZOMSA-N
MW492.42 g/mol
LogP5.72
Rot. Bonds5

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

(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98171047) has the molecular formula C25H26BrN5O and a molecular weight of 492.42 g/mol. Its IUPAC name is (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98171047
Molecular FormulaC25H26BrN5O
Molecular Weight492.42 g/mol
Exact Mass491.13
IUPAC Name(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C25H26BrN5O/c26-23-27-16-31(30-23)25-13-17-9-18(14-25)12-24(11-17,15-25)22(32)29-21-8-4-7-20(10-21)28-19-5-2-1-3-6-19/h1-8,10,16-18,28H,9,11-15H2,(H,29,32)/t17-,18-,24?,25?/m0/s1
InChIKeyLWOHWYAUUKVQSV-RIZNVZOMSA-N
XLogP5.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
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
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
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
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19346308
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98171047) is (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is LWOHWYAUUKVQSV-RIZNVZOMSA-N. The full InChI is InChI=1S/C25H26BrN5O/c26-23-27-16-31(30-23)25-13-17-9-18(14-25)12-24(11-17,15-25)22(32)29-21-8-4-7-20(10-21)28-19-5-2-1-3-6-19/h1-8,10,16-18,28H,9,11-15H2,(H,29,32)/t17-,18-,24?,25?/m0/s1.
What are the key properties of (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98171047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).