3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

C17H19N3OS — CID 937641

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(C)ccc2C)nnc1-c1ccco1
InChIInChI=1S/C17H19N3OS/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3
InChIKeyFZZJLXGCDHTXLG-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.47
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 937641) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID937641
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(C)ccc2C)nnc1-c1ccco1
InChIInChI=1S/C17H19N3OS/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3
InChIKeyFZZJLXGCDHTXLG-UHFFFAOYSA-N
XLogP4.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 29383204
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 9469828
3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 142949078
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (CID 937641) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is CCn1c(SCc2cc(C)ccc2C)nnc1-c1ccco1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is FZZJLXGCDHTXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 313.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 937641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).