N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

C10H12N4OS2 — CID 11842307

IUPACN-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H12N4OS2/c1-6(8-12-13-10(16)14(8)2)11-9(15)7-4-3-5-17-7/h3-6H,1-2H3,(H,11,15)(H,13,16)
InChIKeyBWUNJZSZVJYEMM-UHFFFAOYSA-N
MW268.37 g/mol
LogP2.03
Rot. Bonds3

About N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 11842307) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID11842307
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC NameN-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H12N4OS2/c1-6(8-12-13-10(16)14(8)2)11-9(15)7-4-3-5-17-7/h3-6H,1-2H3,(H,11,15)(H,13,16)
InChIKeyBWUNJZSZVJYEMM-UHFFFAOYSA-N
XLogP2.03
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 11842307) is N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C.
What is the InChIKey of N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is BWUNJZSZVJYEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-6(8-12-13-10(16)14(8)2)11-9(15)7-4-3-5-17-7/h3-6H,1-2H3,(H,11,15)(H,13,16).
What are the key properties of N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 268.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 11842307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).