(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide

C24H26N4OS — CID 91973328

IUPAC(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide
SMILESCc1ccc(-c2nc(S/C(=C/c3ccccc3)C(=O)NC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C24H26N4OS/c1-17-12-14-19(15-13-17)22-26-24(28-27-22)30-21(16-18-8-4-2-5-9-18)23(29)25-20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,25,29)(H,26,27,28)/b21-16+
InChIKeyKVOBXXDAHXHACQ-LTGZKZEYSA-N
MW418.57 g/mol
LogP5.36
Rot. Bonds6

About (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide

(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide (PubChem CID 91973328) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide
PubChem CID91973328
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide
SMILESCc1ccc(-c2nc(S/C(=C/c3ccccc3)C(=O)NC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C24H26N4OS/c1-17-12-14-19(15-13-17)22-26-24(28-27-22)30-21(16-18-8-4-2-5-9-18)23(29)25-20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,25,29)(H,26,27,28)/b21-16+
InChIKeyKVOBXXDAHXHACQ-LTGZKZEYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide (CID 91973328) is (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide is Cc1ccc(-c2nc(S/C(=C/c3ccccc3)C(=O)NC3CCCCC3)n[nH]2)cc1.
What is the InChIKey of (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide?
The InChIKey is KVOBXXDAHXHACQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-17-12-14-19(15-13-17)22-26-24(28-27-22)30-21(16-18-8-4-2-5-9-18)23(29)25-20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,25,29)(H,26,27,28)/b21-16+.
What are the key properties of (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide?
(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide has a molecular weight of 418.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 91973328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).