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

C13H13N5OS3 — CID 18129886

IUPACN-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1csc(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C13H13N5OS3/c1-8-7-22-12(14-8)15-10(19)4-5-18-11(16-17-13(18)20)9-3-2-6-21-9/h2-3,6-7H,4-5H2,1H3,(H,17,20)(H,14,15,19)
InChIKeyAQYOUCAUXHTUNY-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.46
Rot. Bonds5

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

N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 18129886) has the molecular formula C13H13N5OS3 and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID18129886
Molecular FormulaC13H13N5OS3
Molecular Weight351.48 g/mol
Exact Mass351.03
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1csc(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C13H13N5OS3/c1-8-7-22-12(14-8)15-10(19)4-5-18-11(16-17-13(18)20)9-3-2-6-21-9/h2-3,6-7H,4-5H2,1H3,(H,17,20)(H,14,15,19)
InChIKeyAQYOUCAUXHTUNY-UHFFFAOYSA-N
XLogP3.46
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methyl-thiazol-2-yl)-2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652928
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-thiophen-2-yl-thiazol-2-yl)-acetamide
CID 655582
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 2158847
N-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 693802
N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 9884839
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 4155687
4-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 2744111
2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-N-(4-(thiophen-2-yl)thiazol-2-yl)acetamide
CID 2158846
Methyl (4-(2-oxo-2-((thiophen-2-ylmethyl)amino)ethyl)thiazol-2-yl)carbamate
CID 16883763
N-(4-(2-oxo-2-((thiophen-2-ylmethyl)amino)ethyl)thiazol-2-yl)cyclopropanecarboxamide
CID 18568278
2-(2-ethyl-1,3-thiazol-4-yl)-N-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
CID 51100133
2-[2-[(5-Fluorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 87552491

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 18129886) is N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is Cc1csc(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is AQYOUCAUXHTUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS3/c1-8-7-22-12(14-8)15-10(19)4-5-18-11(16-17-13(18)20)9-3-2-6-21-9/h2-3,6-7H,4-5H2,1H3,(H,17,20)(H,14,15,19).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 351.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 18129886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).