2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

C20H23N3O2S — CID 3217148

IUPAC2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc(C)c(C)c2)nnc1-c1ccco1
InChIInChI=1S/C20H23N3O2S/c1-4-5-10-23-19(18-7-6-11-25-18)21-22-20(23)26-13-17(24)16-9-8-14(2)15(3)12-16/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyNNVKUHDYXXBJCS-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.93
Rot. Bonds8

About 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 3217148) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID3217148
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc(C)c(C)c2)nnc1-c1ccco1
InChIInChI=1S/C20H23N3O2S/c1-4-5-10-23-19(18-7-6-11-25-18)21-22-20(23)26-13-17(24)16-9-8-14(2)15(3)12-16/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyNNVKUHDYXXBJCS-UHFFFAOYSA-N
XLogP4.93
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone with MolForge

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Related Compounds

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 646603
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3217144
N-butyl-2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686617
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 18287361
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (CID 3217148) is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone is CCCCn1c(SCC(=O)c2ccc(C)c(C)c2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is NNVKUHDYXXBJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-4-5-10-23-19(18-7-6-11-25-18)21-22-20(23)26-13-17(24)16-9-8-14(2)15(3)12-16/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 369.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 3217148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).