(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide

C13H20N4O — CID 98767994

IUPAC(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1ncn[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11(12-14-7-15-17-12)16-13(18)10-6-8-3-4-9(10)5-8/h7-11H,2-6H2,1H3,(H,16,18)(H,14,15,17)/t8-,9-,10-,11-/m0/s1
InChIKeyRSPLRGITACONAA-NAKRPEOUSA-N
MW248.33 g/mol
LogP1.81
Rot. Bonds4

About (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98767994) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98767994
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1ncn[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11(12-14-7-15-17-12)16-13(18)10-6-8-3-4-9(10)5-8/h7-11H,2-6H2,1H3,(H,16,18)(H,14,15,17)/t8-,9-,10-,11-/m0/s1
InChIKeyRSPLRGITACONAA-NAKRPEOUSA-N
XLogP1.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide 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

N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114294540
N-[(2R)-4-oxo-4-[[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]amino]butan-2-yl]cyclopentanecarboxamide
CID 95981542
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-methylpentanoic acid
CID 43209835
N-(1-amino-3-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 65191228
N-(5-propyl-1H-pyrazol-3-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 112690355
N-[1-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51292830
2-(bicyclo[2.2.1]heptane-2-carbonylamino)pentanoic acid
CID 43631080
N-(5-methyl-1H-pyrazol-3-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 47289727
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-(1-cyanoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365135
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114167863

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98767994) is (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1ncn[nH]1.
What is the InChIKey of (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RSPLRGITACONAA-NAKRPEOUSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-11(12-14-7-15-17-12)16-13(18)10-6-8-3-4-9(10)5-8/h7-11H,2-6H2,1H3,(H,16,18)(H,14,15,17)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98767994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).