4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide

C20H25N5OS — CID 6377392

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
SMILESCC1=C/C(=N/NC(=O)c2ccc(CSc3nncn3C)cc2)CC(C)(C)C1
InChIInChI=1S/C20H25N5OS/c1-14-9-17(11-20(2,3)10-14)22-23-18(26)16-7-5-15(6-8-16)12-27-19-24-21-13-25(19)4/h5-9,13H,10-12H2,1-4H3,(H,23,26)/b22-17-
InChIKeyFTEIONJZUYIJSG-XLNRJJMWSA-N
MW383.52 g/mol
LogP3.96
Rot. Bonds5

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide (PubChem CID 6377392) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
PubChem CID6377392
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
SMILESCC1=C/C(=N/NC(=O)c2ccc(CSc3nncn3C)cc2)CC(C)(C)C1
InChIInChI=1S/C20H25N5OS/c1-14-9-17(11-20(2,3)10-14)22-23-18(26)16-7-5-15(6-8-16)12-27-19-24-21-13-25(19)4/h5-9,13H,10-12H2,1-4H3,(H,23,26)/b22-17-
InChIKeyFTEIONJZUYIJSG-XLNRJJMWSA-N
XLogP3.96
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide (CID 6377392) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide is CC1=C/C(=N/NC(=O)c2ccc(CSc3nncn3C)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide?
The InChIKey is FTEIONJZUYIJSG-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-9-17(11-20(2,3)10-14)22-23-18(26)16-7-5-15(6-8-16)12-27-19-24-21-13-25(19)4/h5-9,13H,10-12H2,1-4H3,(H,23,26)/b22-17-.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide is sourced from PubChem (CID 6377392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).