3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide

C18H26N4O2S3 — CID 56520692

IUPAC3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCC(C1CC2CCC1C2)n1c(SCCCS(N)(=O)=O)nnc1-c1cccs1
InChIInChI=1S/C18H26N4O2S3/c1-12(15-11-13-5-6-14(15)10-13)22-17(16-4-2-7-25-16)20-21-18(22)26-8-3-9-27(19,23)24/h2,4,7,12-15H,3,5-6,8-11H2,1H3,(H2,19,23,24)
InChIKeyUCVDUUOPXZHWEQ-UHFFFAOYSA-N
MW426.63 g/mol
LogP3.77
Rot. Bonds8

About 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide

3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide (PubChem CID 56520692) has the molecular formula C18H26N4O2S3 and a molecular weight of 426.63 g/mol. Its IUPAC name is 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
PubChem CID56520692
Molecular FormulaC18H26N4O2S3
Molecular Weight426.63 g/mol
Exact Mass426.12
IUPAC Name3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCC(C1CC2CCC1C2)n1c(SCCCS(N)(=O)=O)nnc1-c1cccs1
InChIInChI=1S/C18H26N4O2S3/c1-12(15-11-13-5-6-14(15)10-13)22-17(16-4-2-7-25-16)20-21-18(22)26-8-3-9-27(19,23)24/h2,4,7,12-15H,3,5-6,8-11H2,1H3,(H2,19,23,24)
InChIKeyUCVDUUOPXZHWEQ-UHFFFAOYSA-N
XLogP3.77
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 55753309
7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55772164
ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 42903220
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 129376238
5-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 55554240
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 55418315
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46661812
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55385660
2-[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 56642974
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
5-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 98774777
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The IUPAC name of 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide (CID 56520692) is 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The canonical SMILES for 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide is CC(C1CC2CCC1C2)n1c(SCCCS(N)(=O)=O)nnc1-c1cccs1.
What is the InChIKey of 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The InChIKey is UCVDUUOPXZHWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S3/c1-12(15-11-13-5-6-14(15)10-13)22-17(16-4-2-7-25-16)20-21-18(22)26-8-3-9-27(19,23)24/h2,4,7,12-15H,3,5-6,8-11H2,1H3,(H2,19,23,24).
What are the key properties of 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide has a molecular weight of 426.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 56520692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).