N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide

C16H24N4OS — CID 110209472

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide
SMILESCC1(C)CCCCC1=CC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C16H24N4OS/c1-16(2)8-4-3-5-11(16)9-14(21)17-10-13-18-19-15(22)20(13)12-6-7-12/h9,12H,3-8,10H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyUJZKIKHJYIUINL-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.42
Rot. Bonds4

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide (PubChem CID 110209472) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide
PubChem CID110209472
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide
SMILESCC1(C)CCCCC1=CC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C16H24N4OS/c1-16(2)8-4-3-5-11(16)9-14(21)17-10-13-18-19-15(22)20(13)12-6-7-12/h9,12H,3-8,10H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyUJZKIKHJYIUINL-UHFFFAOYSA-N
XLogP3.42
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide 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 N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide (CID 110209472) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide is CC1(C)CCCCC1=CC(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide?
The InChIKey is UJZKIKHJYIUINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-16(2)8-4-3-5-11(16)9-14(21)17-10-13-18-19-15(22)20(13)12-6-7-12/h9,12H,3-8,10H2,1-2H3,(H,17,21)(H,19,22).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide has a molecular weight of 320.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2-dimethylcyclohexylidene)acetamide is sourced from PubChem (CID 110209472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).