(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C21H26N4O — CID 37072589

IUPAC(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)n1cncn1
InChIInChI=1S/C21H26N4O/c1-14(25-13-22-12-23-25)20(26)24-19-4-2-18(3-5-19)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,12-17H,6-11H2,1H3,(H,24,26)/t14-,15?,16?,17?,21?/m1/s1
InChIKeySBEJNFBVBBDSBI-LFPRZYRFSA-N
MW350.47 g/mol
LogP3.95
Rot. Bonds4

About (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 37072589) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID37072589
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)n1cncn1
InChIInChI=1S/C21H26N4O/c1-14(25-13-22-12-23-25)20(26)24-19-4-2-18(3-5-19)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,12-17H,6-11H2,1H3,(H,24,26)/t14-,15?,16?,17?,21?/m1/s1
InChIKeySBEJNFBVBBDSBI-LFPRZYRFSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
CID 43071026
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
CID 43064378
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
CID 119848911
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46403224
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55621447
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 37072589) is (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)n1cncn1.
What is the InChIKey of (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SBEJNFBVBBDSBI-LFPRZYRFSA-N. The full InChI is InChI=1S/C21H26N4O/c1-14(25-13-22-12-23-25)20(26)24-19-4-2-18(3-5-19)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,12-17H,6-11H2,1H3,(H,24,26)/t14-,15?,16?,17?,21?/m1/s1.
What are the key properties of (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 350.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 37072589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).