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

C21H24N4O2 — CID 98123993

IUPAC(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)c1
InChIInChI=1S/C21H24N4O2/c1-14(26)17-3-2-4-18(6-17)24-19(27)20-7-15-5-16(8-20)10-21(9-15,11-20)25-13-22-12-23-25/h2-4,6,12-13,15-16H,5,7-11H2,1H3,(H,24,27)/t15-,16-,20?,21?/m0/s1
InChIKeySVGMRVVIZBAFNB-RKAKKKFESA-N
MW364.45 g/mol
LogP3.41
Rot. Bonds4

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

(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98123993) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98123993
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)c1
InChIInChI=1S/C21H24N4O2/c1-14(26)17-3-2-4-18(6-17)24-19(27)20-7-15-5-16(8-20)10-21(9-15,11-20)25-13-22-12-23-25/h2-4,6,12-13,15-16H,5,7-11H2,1H3,(H,24,27)/t15-,16-,20?,21?/m0/s1
InChIKeySVGMRVVIZBAFNB-RKAKKKFESA-N
XLogP3.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 1017842
N-(2,3-dihydro-1H-inden-5-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4140666
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19579722
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98311026
(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370849
(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,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98267217
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
2,3-dihydroindol-1-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 11838244

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98123993) is (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is CC(=O)c1cccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)c1.
What is the InChIKey of (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is SVGMRVVIZBAFNB-RKAKKKFESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14(26)17-3-2-4-18(6-17)24-19(27)20-7-15-5-16(8-20)10-21(9-15,11-20)25-13-22-12-23-25/h2-4,6,12-13,15-16H,5,7-11H2,1H3,(H,24,27)/t15-,16-,20?,21?/m0/s1.
What are the key properties of (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).