N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20N4O2S2 — CID 666686

IUPACN-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C19H20N4O2S2/c1-3-9-23-17(12-16-8-5-10-26-16)21-22-19(23)27-13-18(24)20-14-6-4-7-15(11-14)25-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24)
InChIKeyBUMQAXHNJZUOQF-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.86
Rot. Bonds9

About N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666686) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666686
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C19H20N4O2S2/c1-3-9-23-17(12-16-8-5-10-26-16)21-22-19(23)27-13-18(24)20-14-6-4-7-15(11-14)25-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24)
InChIKeyBUMQAXHNJZUOQF-UHFFFAOYSA-N
XLogP3.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666686) is N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BUMQAXHNJZUOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-9-23-17(12-16-8-5-10-26-16)21-22-19(23)27-13-18(24)20-14-6-4-7-15(11-14)25-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24).
What are the key properties of N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).