N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C17H18N4OS2 — CID 18114217

IUPACN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)Cc2cccs2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-5-7-13(8-6-12)16-18-19-17(23)21(16)11-15(22)20(2)10-14-4-3-9-24-14/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyQKBUEWSHADDPOB-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.64
Rot. Bonds5

About N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide

N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 18114217) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID18114217
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)Cc2cccs2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-5-7-13(8-6-12)16-18-19-17(23)21(16)11-15(22)20(2)10-14-4-3-9-24-14/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyQKBUEWSHADDPOB-UHFFFAOYSA-N
XLogP3.64
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide 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-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24546924
N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24544109
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31285281
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31667105
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36518221
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24551997
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24551475
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 18114217) is N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)Cc2cccs2)cc1.
What is the InChIKey of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QKBUEWSHADDPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12-5-7-13(8-6-12)16-18-19-17(23)21(16)11-15(22)20(2)10-14-4-3-9-24-14/h3-9H,10-11H2,1-2H3,(H,19,23).
What are the key properties of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 18114217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).