N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C21H26N4O — CID 19579722

IUPACN-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCCc1ccccc1NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H26N4O/c1-2-17-5-3-4-6-18(17)24-19(26)20-8-15-7-16(9-20)11-21(10-15,12-20)25-14-22-13-23-25/h3-6,13-16H,2,7-12H2,1H3,(H,24,26)
InChIKeyFHDZDONWKKBGKG-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.77
Rot. Bonds4

About N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19579722) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19579722
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCCc1ccccc1NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H26N4O/c1-2-17-5-3-4-6-18(17)24-19(26)20-8-15-7-16(9-20)11-21(10-15,12-20)25-14-22-13-23-25/h3-6,13-16H,2,7-12H2,1H3,(H,24,26)
InChIKeyFHDZDONWKKBGKG-UHFFFAOYSA-N
XLogP3.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98267217
methyl 3-[[(5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 1017842
2,3-dihydroindol-1-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 11838244
(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370900
(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370849
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 156599934
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 4305270
3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
CID 74246549
N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 45238980

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19579722) is N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is CCc1ccccc1NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is FHDZDONWKKBGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-17-5-3-4-6-18(17)24-19(26)20-8-15-7-16(9-20)11-21(10-15,12-20)25-14-22-13-23-25/h3-6,13-16H,2,7-12H2,1H3,(H,24,26).
What are the key properties of N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19579722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).