2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C18H20N4O3S — CID 2814145

IUPAC2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-5-7-14(8-6-13)19-16(23)11-26-18-21-20-17(24)22(18)10-15-4-3-9-25-15/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWBRFHUJIRMSAGT-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.07
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2814145) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2814145
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-5-7-14(8-6-13)19-16(23)11-26-18-21-20-17(24)22(18)10-15-4-3-9-25-15/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWBRFHUJIRMSAGT-UHFFFAOYSA-N
XLogP3.07
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2814145) is 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is WBRFHUJIRMSAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(2)13-5-7-14(8-6-13)19-16(23)11-26-18-21-20-17(24)22(18)10-15-4-3-9-25-15/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2814145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).