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

C19H19N3O3S — CID 2409136

IUPACmethyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1
InChIInChI=1S/C19H19N3O3S/c1-24-18(23)16-10-9-15(25-16)12-26-19-21-20-17(14-7-8-14)22(19)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3
InChIKeyCTKIIKGOIOSJTJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.88
Rot. Bonds7

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

methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2409136) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2409136
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1
InChIInChI=1S/C19H19N3O3S/c1-24-18(23)16-10-9-15(25-16)12-26-19-21-20-17(14-7-8-14)22(19)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3
InChIKeyCTKIIKGOIOSJTJ-UHFFFAOYSA-N
XLogP3.88
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 2623236
Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
Ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 648469
ethyl 5-[(3,5-diphenyl-4H-1,2,4-triazol-4-yl)methyl]-2-furoate
CID 1519528
1-(1-Benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540256
methyl 5-{[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 2669729
5-methyl-4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoic acid
CID 778140
Methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate
CID 1328825
3-[(4-Methyl-5-phenyl-1,2,4-triazol-3-ylthio)methyl]furan-2-carboxylic acid
CID 726061
N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
CID 4791838
Ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4794984
Methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 4813966

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 2409136) is methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1.
What is the InChIKey of methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CTKIIKGOIOSJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-24-18(23)16-10-9-15(25-16)12-26-19-21-20-17(14-7-8-14)22(19)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3.
What are the key properties of methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2409136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).