N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22N4O3S — CID 60529331

IUPACN-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C20H22N4O3S/c1-4-11-24-19(17-9-12-27-14(17)2)22-23-20(24)28-13-10-18(25)21-15-5-7-16(26-3)8-6-15/h4-9,12H,1,10-11,13H2,2-3H3,(H,21,25)
InChIKeyIQVRNUKJIPATFY-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.16
Rot. Bonds9

About N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 60529331) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID60529331
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C20H22N4O3S/c1-4-11-24-19(17-9-12-27-14(17)2)22-23-20(24)28-13-10-18(25)21-15-5-7-16(26-3)8-6-15/h4-9,12H,1,10-11,13H2,2-3H3,(H,21,25)
InChIKeyIQVRNUKJIPATFY-UHFFFAOYSA-N
XLogP4.16
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234611
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42382696
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3361677
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 647016
N-(4-ethoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 45009165
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21378471
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 8900504
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 60529331) is N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IQVRNUKJIPATFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-11-24-19(17-9-12-27-14(17)2)22-23-20(24)28-13-10-18(25)21-15-5-7-16(26-3)8-6-15/h4-9,12H,1,10-11,13H2,2-3H3,(H,21,25).
What are the key properties of N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 60529331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).