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

C11H14N4OS2 — CID 11842305

IUPACN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS2/c1-3-15-9(13-14-11(15)17)7(2)12-10(16)8-5-4-6-18-8/h4-7H,3H2,1-2H3,(H,12,16)(H,14,17)
InChIKeyDEUFZQVPFZYBJT-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.51
Rot. Bonds4

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

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 11842305) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID11842305
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS2/c1-3-15-9(13-14-11(15)17)7(2)12-10(16)8-5-4-6-18-8/h4-7H,3H2,1-2H3,(H,12,16)(H,14,17)
InChIKeyDEUFZQVPFZYBJT-UHFFFAOYSA-N
XLogP2.51
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.51
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-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 11842305) is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is DEUFZQVPFZYBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-3-15-9(13-14-11(15)17)7(2)12-10(16)8-5-4-6-18-8/h4-7H,3H2,1-2H3,(H,12,16)(H,14,17).
What are the key properties of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 11842305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).