2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

C25H26N6O3S — CID 2547748

IUPAC2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccnc1
InChIInChI=1S/C25H26N6O3S/c1-3-17-8-5-9-18(4-2)22(17)31-23(19-10-6-12-26-14-19)29-30-25(31)35-16-21(32)28-24(33)27-15-20-11-7-13-34-20/h5-14H,3-4,15-16H2,1-2H3,(H2,27,28,32,33)
InChIKeyPQCVYSMAWGCYDF-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.17
Rot. Bonds9

About 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2547748) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2547748
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccnc1
InChIInChI=1S/C25H26N6O3S/c1-3-17-8-5-9-18(4-2)22(17)31-23(19-10-6-12-26-14-19)29-30-25(31)35-16-21(32)28-24(33)27-15-20-11-7-13-34-20/h5-14H,3-4,15-16H2,1-2H3,(H2,27,28,32,33)
InChIKeyPQCVYSMAWGCYDF-UHFFFAOYSA-N
XLogP4.17
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2547748) is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is PQCVYSMAWGCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-3-17-8-5-9-18(4-2)22(17)31-23(19-10-6-12-26-14-19)29-30-25(31)35-16-21(32)28-24(33)27-15-20-11-7-13-34-20/h5-14H,3-4,15-16H2,1-2H3,(H2,27,28,32,33).
What are the key properties of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 490.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2547748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).