3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide

C16H20N4O2S — CID 126810117

IUPAC3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
SMILESCCC(=CC(=O)NCc1n[nH]c(=S)n1C)c1ccc(OC)cc1
InChIInChI=1S/C16H20N4O2S/c1-4-11(12-5-7-13(22-3)8-6-12)9-15(21)17-10-14-18-19-16(23)20(14)2/h5-9H,4,10H2,1-3H3,(H,17,21)(H,19,23)
InChIKeyDJWWJTXHWTVBHI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.60
Rot. Bonds6

About 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide

3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide (PubChem CID 126810117) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
PubChem CID126810117
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
SMILESCCC(=CC(=O)NCc1n[nH]c(=S)n1C)c1ccc(OC)cc1
InChIInChI=1S/C16H20N4O2S/c1-4-11(12-5-7-13(22-3)8-6-12)9-15(21)17-10-14-18-19-16(23)20(14)2/h5-9H,4,10H2,1-3H3,(H,17,21)(H,19,23)
InChIKeyDJWWJTXHWTVBHI-UHFFFAOYSA-N
XLogP2.60
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7269242
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 126796102
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 98955765
2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56543044
ethyl 2-[3,3-bis(4-methoxyphenyl)prop-2-enoylamino]acetate
CID 57250494

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide (CID 126810117) is 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide is CCC(=CC(=O)NCc1n[nH]c(=S)n1C)c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide?
The InChIKey is DJWWJTXHWTVBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-11(12-5-7-13(22-3)8-6-12)9-15(21)17-10-14-18-19-16(23)20(14)2/h5-9H,4,10H2,1-3H3,(H,17,21)(H,19,23).
What are the key properties of 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide?
3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide has a molecular weight of 332.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide is sourced from PubChem (CID 126810117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).