2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide

C21H26N4O3S — CID 46624289

IUPAC2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1CC(C)C
InChIInChI=1S/C21H26N4O3S/c1-13(2)12-25-19(18-7-6-10-28-18)23-24-21(25)29-15(4)20(26)22-16-11-14(3)8-9-17(16)27-5/h6-11,13,15H,12H2,1-5H3,(H,22,26)
InChIKeyUBUYTNXJDPMUHL-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.63
Rot. Bonds8

About 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide

2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 46624289) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID46624289
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1CC(C)C
InChIInChI=1S/C21H26N4O3S/c1-13(2)12-25-19(18-7-6-10-28-18)23-24-21(25)29-15(4)20(26)22-16-11-14(3)8-9-17(16)27-5/h6-11,13,15H,12H2,1-5H3,(H,22,26)
InChIKeyUBUYTNXJDPMUHL-UHFFFAOYSA-N
XLogP4.63
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46622648
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586072
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7273207
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783445
2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 24585570
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51209528
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46623534
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide (CID 46624289) is 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1CC(C)C.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is UBUYTNXJDPMUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)12-25-19(18-7-6-10-28-18)23-24-21(25)29-15(4)20(26)22-16-11-14(3)8-9-17(16)27-5/h6-11,13,15H,12H2,1-5H3,(H,22,26).
What are the key properties of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 46624289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).