1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H25N3O3S2 — CID 2480666

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S2/c1-30-19-10-11-23(31-2)21(15-19)22(29)17-33-25-27-26-24(16-20-9-6-14-32-20)28(25)13-12-18-7-4-3-5-8-18/h3-11,14-15H,12-13,16-17H2,1-2H3
InChIKeyYYLIOHAPDLYUTH-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.17
Rot. Bonds11

About 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2480666) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2480666
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S2/c1-30-19-10-11-23(31-2)21(15-19)22(29)17-33-25-27-26-24(16-20-9-6-14-32-20)28(25)13-12-18-7-4-3-5-8-18/h3-11,14-15H,12-13,16-17H2,1-2H3
InChIKeyYYLIOHAPDLYUTH-UHFFFAOYSA-N
XLogP5.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,5-dimethoxy-phenyl)-ethanone
CID 652462
1-(2,5-Dimethoxy-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654177
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248856
1-[2-[2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2534555
1-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 646823
2-[[5-[(2,3-Dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-1-thiophen-2-ylethanone
CID 655787
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248885
2-[[5-(3-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 9026945
4-Cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 2534578
1-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1192944
2-[[4-Cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 8962299

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2480666) is 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YYLIOHAPDLYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-30-19-10-11-23(31-2)21(15-19)22(29)17-33-25-27-26-24(16-20-9-6-14-32-20)28(25)13-12-18-7-4-3-5-8-18/h3-11,14-15H,12-13,16-17H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 479.63 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2480666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).