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

C22H20N4O3S — CID 16536290

IUPACethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nnc(-c2ccncc2)n1-c1ccccc1C
InChIInChI=1S/C22H20N4O3S/c1-3-28-21(27)17-10-13-29-19(17)14-30-22-25-24-20(16-8-11-23-12-9-16)26(22)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3
InChIKeyDIXKHAXRUXISCD-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.70
Rot. Bonds7

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

ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 16536290) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID16536290
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nnc(-c2ccncc2)n1-c1ccccc1C
InChIInChI=1S/C22H20N4O3S/c1-3-28-21(27)17-10-13-29-19(17)14-30-22-25-24-20(16-8-11-23-12-9-16)26(22)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3
InChIKeyDIXKHAXRUXISCD-UHFFFAOYSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31118659
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35137365
ethyl 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 3899180
N-(2-ethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536336
4-[4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 55997389
N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 16536290) is ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1nnc(-c2ccncc2)n1-c1ccccc1C.
What is the InChIKey of ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is DIXKHAXRUXISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-28-21(27)17-10-13-29-19(17)14-30-22-25-24-20(16-8-11-23-12-9-16)26(22)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 16536290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).