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

C10H12N4OS2 — CID 852647

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H12N4OS2/c1-2-14-8(12-13-10(14)16)6-11-9(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,11,15)(H,13,16)
InChIKeyLPZPKKLZKBRSHB-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.95
Rot. Bonds4

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 852647) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID852647
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H12N4OS2/c1-2-14-8(12-13-10(14)16)6-11-9(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,11,15)(H,13,16)
InChIKeyLPZPKKLZKBRSHB-UHFFFAOYSA-N
XLogP1.95
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.95
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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 852647) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is LPZPKKLZKBRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-2-14-8(12-13-10(14)16)6-11-9(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,11,15)(H,13,16).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 268.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 852647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).