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

C20H22N4O3S2 — CID 666502

IUPACN-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H22N4O3S2/c1-4-7-24-18(12-17-6-5-8-28-17)22-23-20(24)29-13-19(25)21-14-9-15(26-2)11-16(10-14)27-3/h4-6,8-11H,1,7,12-13H2,2-3H3,(H,21,25)
InChIKeyQGUBTIAVPHOMPM-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.86
Rot. Bonds10

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

N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666502) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666502
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H22N4O3S2/c1-4-7-24-18(12-17-6-5-8-28-17)22-23-20(24)29-13-19(25)21-14-9-15(26-2)11-16(10-14)27-3/h4-6,8-11H,1,7,12-13H2,2-3H3,(H,21,25)
InChIKeyQGUBTIAVPHOMPM-UHFFFAOYSA-N
XLogP3.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666502) is N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QGUBTIAVPHOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-4-7-24-18(12-17-6-5-8-28-17)22-23-20(24)29-13-19(25)21-14-9-15(26-2)11-16(10-14)27-3/h4-6,8-11H,1,7,12-13H2,2-3H3,(H,21,25).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).