2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H12N4O2S2 — CID 829924

IUPAC2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C13H12N4O2S2/c14-11(18)8-21-13-16-15-12(10-4-2-6-20-10)17(13)7-9-3-1-5-19-9/h1-6H,7-8H2,(H2,14,18)
InChIKeyAPWQRZGDOPJODE-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.23
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 829924) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID829924
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C13H12N4O2S2/c14-11(18)8-21-13-16-15-12(10-4-2-6-20-10)17(13)7-9-3-1-5-19-9/h1-6H,7-8H2,(H2,14,18)
InChIKeyAPWQRZGDOPJODE-UHFFFAOYSA-N
XLogP2.23
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 829924) is 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is APWQRZGDOPJODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c14-11(18)8-21-13-16-15-12(10-4-2-6-20-10)17(13)7-9-3-1-5-19-9/h1-6H,7-8H2,(H2,14,18).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 320.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 829924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).