N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C12H12N6OS2 — CID 32608156

IUPACN-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCn1cc(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cn1
InChIInChI=1S/C12H12N6OS2/c1-17-6-8(5-13-17)14-10(19)7-18-11(15-16-12(18)20)9-3-2-4-21-9/h2-6H,7H2,1H3,(H,14,19)(H,16,20)
InChIKeyITGWPFCMODPCIN-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.04
Rot. Bonds4

About N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 32608156) has the molecular formula C12H12N6OS2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID32608156
Molecular FormulaC12H12N6OS2
Molecular Weight320.40 g/mol
Exact Mass320.05
IUPAC NameN-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCn1cc(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cn1
InChIInChI=1S/C12H12N6OS2/c1-17-6-8(5-13-17)14-10(19)7-18-11(15-16-12(18)20)9-3-2-4-21-9/h2-6H,7H2,1H3,(H,14,19)(H,16,20)
InChIKeyITGWPFCMODPCIN-UHFFFAOYSA-N
XLogP2.04
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 32608156) is N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is Cn1cc(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is ITGWPFCMODPCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS2/c1-17-6-8(5-13-17)14-10(19)7-18-11(15-16-12(18)20)9-3-2-4-21-9/h2-6H,7H2,1H3,(H,14,19)(H,16,20).
What are the key properties of N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 320.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 32608156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).