methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

C21H18N4O3S — CID 659591

IUPACmethyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIInChI=1S/C21H18N4O3S/c1-27-20(26)18-8-7-17(28-18)14-29-21-24-23-19(16-9-11-22-12-10-16)25(21)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyYZPUBTHXXMXHCW-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.06
Rot. Bonds7

About methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 659591) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID659591
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Namemethyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIInChI=1S/C21H18N4O3S/c1-27-20(26)18-8-7-17(28-18)14-29-21-24-23-19(16-9-11-22-12-10-16)25(21)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyYZPUBTHXXMXHCW-UHFFFAOYSA-N
XLogP4.06
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 659591) is methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1.
What is the InChIKey of methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is YZPUBTHXXMXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-27-20(26)18-8-7-17(28-18)14-29-21-24-23-19(16-9-11-22-12-10-16)25(21)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3.
What are the key properties of methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 659591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).