N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C14H14N4O2S2 — CID 51129147

IUPACN-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NCc1ccoc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H14N4O2S2/c1-9(13(19)15-7-10-4-5-20-8-10)18-12(16-17-14(18)21)11-3-2-6-22-11/h2-6,8-9H,7H2,1H3,(H,15,19)(H,17,21)
InChIKeyYPNOTUKOSZCWOA-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.14
Rot. Bonds5

About N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 51129147) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID51129147
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC NameN-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NCc1ccoc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H14N4O2S2/c1-9(13(19)15-7-10-4-5-20-8-10)18-12(16-17-14(18)21)11-3-2-6-22-11/h2-6,8-9H,7H2,1H3,(H,15,19)(H,17,21)
InChIKeyYPNOTUKOSZCWOA-UHFFFAOYSA-N
XLogP3.14
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 51129147) is N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(C(=O)NCc1ccoc1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is YPNOTUKOSZCWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-9(13(19)15-7-10-4-5-20-8-10)18-12(16-17-14(18)21)11-3-2-6-22-11/h2-6,8-9H,7H2,1H3,(H,15,19)(H,17,21).
What are the key properties of N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 334.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 51129147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).