N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide

C22H18N4O4S — CID 2103886

IUPACN-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-29-17-11-9-15(10-12-17)21(28)23-19(27)14-31-22-25-24-20(18-8-5-13-30-18)26(22)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,27,28)
InChIKeyWJOYZMUVXWDXKP-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide

N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide (PubChem CID 2103886) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
PubChem CID2103886
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-29-17-11-9-15(10-12-17)21(28)23-19(27)14-31-22-25-24-20(18-8-5-13-30-18)26(22)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,27,28)
InChIKeyWJOYZMUVXWDXKP-UHFFFAOYSA-N
XLogP3.58
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide (CID 2103886) is N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide?
The InChIKey is WJOYZMUVXWDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-29-17-11-9-15(10-12-17)21(28)23-19(27)14-31-22-25-24-20(18-8-5-13-30-18)26(22)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,27,28).
What are the key properties of N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide?
N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide has a molecular weight of 434.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide is sourced from PubChem (CID 2103886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).