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

C25H29N3O2S — CID 18287361

IUPAC2-[[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
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C(C)C2CC3CCC2C3)cc1C
InChIInChI=1S/C25H29N3O2S/c1-15-6-8-20(11-16(15)2)22(29)14-31-25-27-26-24(23-5-4-10-30-23)28(25)17(3)21-13-18-7-9-19(21)12-18/h4-6,8,10-11,17-19,21H,7,9,12-14H2,1-3H3
InChIKeyYJPJZUIMYGEPBN-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.13
Rot. Bonds7

About 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

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 (PubChem CID 18287361) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID18287361
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[[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
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C(C)C2CC3CCC2C3)cc1C
InChIInChI=1S/C25H29N3O2S/c1-15-6-8-20(11-16(15)2)22(29)14-31-25-27-26-24(23-5-4-10-30-23)28(25)17(3)21-13-18-7-9-19(21)12-18/h4-6,8,10-11,17-19,21H,7,9,12-14H2,1-3H3
InChIKeyYJPJZUIMYGEPBN-UHFFFAOYSA-N
XLogP6.13
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C(C)C2CC3CCC2C3)cc1C.
What is the InChIKey of 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?
The InChIKey is YJPJZUIMYGEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-15-6-8-20(11-16(15)2)22(29)14-31-25-27-26-24(23-5-4-10-30-23)28(25)17(3)21-13-18-7-9-19(21)12-18/h4-6,8,10-11,17-19,21H,7,9,12-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 435.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18287361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).