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

C18H20N4OS2 — CID 18114066

IUPACN-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1ccccc1CN(C)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H20N4OS2/c1-13-6-3-4-7-14(13)12-21(2)16(23)9-10-22-17(19-20-18(22)24)15-8-5-11-25-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,24)
InChIKeyDFOWKYFFZDWKRV-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.03
Rot. Bonds6

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

N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 18114066) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID18114066
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1ccccc1CN(C)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H20N4OS2/c1-13-6-3-4-7-14(13)12-21(2)16(23)9-10-22-17(19-20-18(22)24)15-8-5-11-25-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,24)
InChIKeyDFOWKYFFZDWKRV-UHFFFAOYSA-N
XLogP4.03
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide 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-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38259269
N-[2-(2-methylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16574037
N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 29263320
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51230882
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 31330622
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
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-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 55415811
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24546924

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 18114066) is N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is Cc1ccccc1CN(C)C(=O)CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is DFOWKYFFZDWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13-6-3-4-7-14(13)12-21(2)16(23)9-10-22-17(19-20-18(22)24)15-8-5-11-25-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,24).
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 372.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 18114066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).