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

C13H12N6O2S — CID 938470

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIInChI=1S/C13H12N6O2S/c14-11(20)8-22-13-18-17-12(10-6-15-3-4-16-10)19(13)7-9-2-1-5-21-9/h1-6H,7-8H2,(H2,14,20)
InChIKeyQIRSHOMRAOIUKZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.95
Rot. Bonds6

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

2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 938470) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID938470
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIInChI=1S/C13H12N6O2S/c14-11(20)8-22-13-18-17-12(10-6-15-3-4-16-10)19(13)7-9-2-1-5-21-9/h1-6H,7-8H2,(H2,14,20)
InChIKeyQIRSHOMRAOIUKZ-UHFFFAOYSA-N
XLogP0.95
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 938470) is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QIRSHOMRAOIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c14-11(20)8-22-13-18-17-12(10-6-15-3-4-16-10)19(13)7-9-2-1-5-21-9/h1-6H,7-8H2,(H2,14,20).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 316.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 938470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).