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

C16H15N3O3S — CID 2623236

IUPACmethyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1
InChIInChI=1S/C16H15N3O3S/c1-19-14(11-6-4-3-5-7-11)17-18-16(19)23-10-12-8-9-13(22-12)15(20)21-2/h3-9H,10H2,1-2H3
InChIKeyULPHSQJRJTZODW-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.15
Rot. Bonds5

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

methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2623236) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2623236
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1
InChIInChI=1S/C16H15N3O3S/c1-19-14(11-6-4-3-5-7-11)17-18-16(19)23-10-12-8-9-13(22-12)15(20)21-2/h3-9H,10H2,1-2H3
InChIKeyULPHSQJRJTZODW-UHFFFAOYSA-N
XLogP3.15
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 652656
ethyl 5-[(3,5-diphenyl-4H-1,2,4-triazol-4-yl)methyl]-2-furoate
CID 1519528
methyl 5-{[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 2669729
Ethanone, 1-(benzofuran-2-yl)-2-(4-methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-
CID 713184
5-methyl-4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoic acid
CID 778140
(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid benzyl ester
CID 857589
methyl 5-[({[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)methyl]-2-furoate
CID 1328825
3-[(4-Methyl-5-phenyl-1,2,4-triazol-3-ylthio)methyl]furan-2-carboxylic acid
CID 726061
Methylethyl 2-[4-(2-furylmethyl)-5-phenyl-1,2,4-triazol-3-ylthio]acetate
CID 1071675
Methyl 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 2409136
1-(Furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2816991

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 2623236) is methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1.
What is the InChIKey of methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ULPHSQJRJTZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19-14(11-6-4-3-5-7-11)17-18-16(19)23-10-12-8-9-13(22-12)15(20)21-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2623236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).