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

C18H18N4OS — CID 5176424

IUPACN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCc1cccc(-n2c(CNC(=O)Cc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C18H18N4OS/c1-13-6-5-9-15(10-13)22-16(20-21-18(22)24)12-19-17(23)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,24)
InChIKeyIPBNKKFCHLYFML-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.10
Rot. Bonds5

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

N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 5176424) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID5176424
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCc1cccc(-n2c(CNC(=O)Cc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C18H18N4OS/c1-13-6-5-9-15(10-13)22-16(20-21-18(22)24)12-19-17(23)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,24)
InChIKeyIPBNKKFCHLYFML-UHFFFAOYSA-N
XLogP3.10
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 5176424) is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is Cc1cccc(-n2c(CNC(=O)Cc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is IPBNKKFCHLYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-6-5-9-15(10-13)22-16(20-21-18(22)24)12-19-17(23)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 338.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 5176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).