4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

C17H19N3O2S — CID 2109033

IUPAC4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(OCCSc2nnc(-c3ccoc3C)n2C)c1
InChIInChI=1S/C17H19N3O2S/c1-12-5-4-6-14(11-12)22-9-10-23-17-19-18-16(20(17)3)15-7-8-21-13(15)2/h4-8,11H,9-10H2,1-3H3
InChIKeyVSIUKDCPDWLRLV-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.86
Rot. Bonds6

About 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 2109033) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID2109033
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(OCCSc2nnc(-c3ccoc3C)n2C)c1
InChIInChI=1S/C17H19N3O2S/c1-12-5-4-6-14(11-12)22-9-10-23-17-19-18-16(20(17)3)15-7-8-21-13(15)2/h4-8,11H,9-10H2,1-3H3
InChIKeyVSIUKDCPDWLRLV-UHFFFAOYSA-N
XLogP3.86
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
4-benzyl-3-(2-furyl)-5-[(4-methoxybenzyl)thio]-4H-1,2,4-triazole
CID 11188085
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
1-(4-Methoxy-phenyl)-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645647
2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 645727
1-(4-Fluoro-phenyl)-2-[4-furan-2-ylmethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 648073

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 2109033) is 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is Cc1cccc(OCCSc2nnc(-c3ccoc3C)n2C)c1.
What is the InChIKey of 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is VSIUKDCPDWLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-5-4-6-14(11-12)22-9-10-23-17-19-18-16(20(17)3)15-7-8-21-13(15)2/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 329.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).