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

C16H16N4O3S — CID 651012

IUPAC2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccco1
InChIInChI=1S/C16H16N4O3S/c1-2-22-12-7-4-3-6-11(12)20-15(13-8-5-9-23-13)18-19-16(20)24-10-14(17)21/h3-9H,2,10H2,1H3,(H2,17,21)
InChIKeyRGQVUNIOOPQPGX-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.50
Rot. Bonds7

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

2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651012) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID651012
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccco1
InChIInChI=1S/C16H16N4O3S/c1-2-22-12-7-4-3-6-11(12)20-15(13-8-5-9-23-13)18-19-16(20)24-10-14(17)21/h3-9H,2,10H2,1H3,(H2,17,21)
InChIKeyRGQVUNIOOPQPGX-UHFFFAOYSA-N
XLogP2.50
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651012) is 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RGQVUNIOOPQPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-22-12-7-4-3-6-11(12)20-15(13-8-5-9-23-13)18-19-16(20)24-10-14(17)21/h3-9H,2,10H2,1H3,(H2,17,21).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 344.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).