3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

C19H23N3O2S — CID 112776955

IUPAC3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccco3)n2CC(C)C)cc1
InChIInChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-5-4-11-24-17)20-21-19(22)25-12-10-15-6-8-16(23-3)9-7-15/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyPOJLSAIMTDSORQ-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.54
Rot. Bonds8

About 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 112776955) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID112776955
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccco3)n2CC(C)C)cc1
InChIInChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-5-4-11-24-17)20-21-19(22)25-12-10-15-6-8-16(23-3)9-7-15/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyPOJLSAIMTDSORQ-UHFFFAOYSA-N
XLogP4.54
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776936
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 55561497
4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
2,3,5,6-tetrafluoro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133370869
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513593
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 112776955) is 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is COc1ccc(CCSc2nnc(-c3ccco3)n2CC(C)C)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is POJLSAIMTDSORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14(2)13-22-18(17-5-4-11-24-17)20-21-19(22)25-12-10-15-6-8-16(23-3)9-7-15/h4-9,11,14H,10,12-13H2,1-3H3.
What are the key properties of 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 357.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 112776955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).