4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

C19H27N3OS2 — CID 55753309

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCSc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C19H27N3OS2/c1-13(16-12-14-6-7-15(16)11-14)22-18(17-5-3-9-24-17)20-21-19(22)25-10-4-8-23-2/h3,5,9,13-16H,4,6-8,10-12H2,1-2H3
InChIKeyQQLQAMWSEDOZQC-UHFFFAOYSA-N
MW377.58 g/mol
LogP5.13
Rot. Bonds8

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 55753309) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID55753309
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCSc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C19H27N3OS2/c1-13(16-12-14-6-7-15(16)11-14)22-18(17-5-3-9-24-17)20-21-19(22)25-10-4-8-23-2/h3,5,9,13-16H,4,6-8,10-12H2,1-2H3
InChIKeyQQLQAMWSEDOZQC-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 98299427
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 98299426

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (CID 55753309) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is COCCCSc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is QQLQAMWSEDOZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-13(16-12-14-6-7-15(16)11-14)22-18(17-5-3-9-24-17)20-21-19(22)25-10-4-8-23-2/h3,5,9,13-16H,4,6-8,10-12H2,1-2H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 377.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 55753309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).