[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate

C15H20N4O3 — CID 98221129

IUPAC[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)Nn1cnnc1)(C3)C2
InChIInChI=1S/C15H20N4O3/c1-10(20)22-15-5-11-2-12(6-15)4-14(3-11,7-15)13(21)18-19-8-16-17-9-19/h8-9,11-12H,2-7H2,1H3,(H,18,21)/t11-,12-,14?,15?/m0/s1
InChIKeyQGAAEXJSAFMXCW-XOEAPDPESA-N
MW304.35 g/mol
LogP1.25
Rot. Bonds3

About [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate

[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate (PubChem CID 98221129) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate
PubChem CID98221129
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)Nn1cnnc1)(C3)C2
InChIInChI=1S/C15H20N4O3/c1-10(20)22-15-5-11-2-12(6-15)4-14(3-11,7-15)13(21)18-19-8-16-17-9-19/h8-9,11-12H,2-7H2,1H3,(H,18,21)/t11-,12-,14?,15?/m0/s1
InChIKeyQGAAEXJSAFMXCW-XOEAPDPESA-N
XLogP1.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate
CID 100893863
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
sodium;1-adamantyl acetate;hydride
CID 174617949
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
CID 163871504
[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
CID 123322608
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate?
The IUPAC name of [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate (CID 98221129) is [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate?
The canonical SMILES for [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate is CC(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)Nn1cnnc1)(C3)C2.
What is the InChIKey of [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate?
The InChIKey is QGAAEXJSAFMXCW-XOEAPDPESA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10(20)22-15-5-11-2-12(6-15)4-14(3-11,7-15)13(21)18-19-8-16-17-9-19/h8-9,11-12H,2-7H2,1H3,(H,18,21)/t11-,12-,14?,15?/m0/s1.
What are the key properties of [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate?
[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate has a molecular weight of 304.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate is sourced from PubChem (CID 98221129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).