N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide

C20H22N4O3S — CID 7651640

IUPACN-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-18(26)21-15-8-6-14(7-9-15)17(25)12-28-20-23-22-19(24(20)5-2)16-10-11-27-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,21,26)
InChIKeyNRGARSMUENVASI-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.19
Rot. Bonds8

About N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide

N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 7651640) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID7651640
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-18(26)21-15-8-6-14(7-9-15)17(25)12-28-20-23-22-19(24(20)5-2)16-10-11-27-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,21,26)
InChIKeyNRGARSMUENVASI-UHFFFAOYSA-N
XLogP4.19
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide with MolForge

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Related Compounds

N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214064
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8676465
methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3213782
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7651520
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213881
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7651875
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6470785
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7651843
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (CID 7651640) is N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC)cc1.
What is the InChIKey of N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is NRGARSMUENVASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-18(26)21-15-8-6-14(7-9-15)17(25)12-28-20-23-22-19(24(20)5-2)16-10-11-27-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,21,26).
What are the key properties of N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 7651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).