3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide

C12H16N4O3S — CID 36886446

IUPAC3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
SMILESCOCCSc1nnc(-c2ccco2)n1CCC(N)=O
InChIInChI=1S/C12H16N4O3S/c1-18-7-8-20-12-15-14-11(9-3-2-6-19-9)16(12)5-4-10(13)17/h2-3,6H,4-5,7-8H2,1H3,(H2,13,17)
InChIKeyUMGYCJMCSYLXLV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.15
Rot. Bonds8

About 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 36886446) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
PubChem CID36886446
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
SMILESCOCCSc1nnc(-c2ccco2)n1CCC(N)=O
InChIInChI=1S/C12H16N4O3S/c1-18-7-8-20-12-15-14-11(9-3-2-6-19-9)16(12)5-4-10(13)17/h2-3,6H,4-5,7-8H2,1H3,(H2,13,17)
InChIKeyUMGYCJMCSYLXLV-UHFFFAOYSA-N
XLogP1.15
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55590156
3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 33224314
3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55530819
3-[3-(furan-2-yl)-5-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24630921
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884588
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774
3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883605
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 3214965

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide (CID 36886446) is 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide is COCCSc1nnc(-c2ccco2)n1CCC(N)=O.
What is the InChIKey of 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is UMGYCJMCSYLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-18-7-8-20-12-15-14-11(9-3-2-6-19-9)16(12)5-4-10(13)17/h2-3,6H,4-5,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 296.35 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 36886446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).