N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide

C18H21N5O2 — CID 43064378

IUPACN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CC=CCC2)cc1)n1cncn1
InChIInChI=1S/C18H21N5O2/c1-13(23-12-19-11-20-23)17(24)21-15-7-9-16(10-8-15)22-18(25)14-5-3-2-4-6-14/h2-3,7-14H,4-6H2,1H3,(H,21,24)(H,22,25)
InChIKeyHMSBAGFXVCRPAE-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.77
Rot. Bonds5

About N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide

N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 43064378) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID43064378
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CC=CCC2)cc1)n1cncn1
InChIInChI=1S/C18H21N5O2/c1-13(23-12-19-11-20-23)17(24)21-15-7-9-16(10-8-15)22-18(25)14-5-3-2-4-6-14/h2-3,7-14H,4-6H2,1H3,(H,21,24)(H,22,25)
InChIKeyHMSBAGFXVCRPAE-UHFFFAOYSA-N
XLogP2.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-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-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 43068723
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
CID 120798080
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 55835452
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
CID 55761044
N-(4-cyanophenyl)cyclohex-3-ene-1-carboxamide
CID 42908998

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide (CID 43064378) is N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide is CC(C(=O)Nc1ccc(NC(=O)C2CC=CCC2)cc1)n1cncn1.
What is the InChIKey of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HMSBAGFXVCRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13(23-12-19-11-20-23)17(24)21-15-7-9-16(10-8-15)22-18(25)14-5-3-2-4-6-14/h2-3,7-14H,4-6H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide?
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 43064378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).