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

C11H14N4OS2 — CID 852640

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS2/c1-2-15-9(13-14-11(15)17)5-6-12-10(16)8-4-3-7-18-8/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,14,17)
InChIKeyFSXVARUUCFJEBL-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.99
Rot. Bonds5

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

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 852640) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID852640
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS2/c1-2-15-9(13-14-11(15)17)5-6-12-10(16)8-4-3-7-18-8/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,14,17)
InChIKeyFSXVARUUCFJEBL-UHFFFAOYSA-N
XLogP1.99
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.99
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-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 852640) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is FSXVARUUCFJEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-2-15-9(13-14-11(15)17)5-6-12-10(16)8-4-3-7-18-8/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,14,17).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
N-[2-(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 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 852640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).