2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C10H12N4O2S — CID 698700

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C10H12N4O2S/c1-14(2)8(15)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,11,12,13)
InChIKeyIKTWZFKZGMSZTK-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.25
Rot. Bonds4

About 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 698700) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID698700
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C10H12N4O2S/c1-14(2)8(15)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,11,12,13)
InChIKeyIKTWZFKZGMSZTK-UHFFFAOYSA-N
XLogP1.25
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 698700) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is IKTWZFKZGMSZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-14(2)8(15)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,11,12,13).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 252.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 698700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).