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

C19H20N4OS2 — CID 3442778

IUPACN-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccs1
InChIInChI=1S/C19H20N4OS2/c1-4-9-23-18(16-6-5-10-25-16)21-22-19(23)26-12-17(24)20-15-8-7-13(2)14(3)11-15/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKeyZZWWPKYDRIRSPH-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.54
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3442778) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3442778
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC NameN-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccs1
InChIInChI=1S/C19H20N4OS2/c1-4-9-23-18(16-6-5-10-25-16)21-22-19(23)26-12-17(24)20-15-8-7-13(2)14(3)11-15/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKeyZZWWPKYDRIRSPH-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3442778) is N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZZWWPKYDRIRSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-4-9-23-18(16-6-5-10-25-16)21-22-19(23)26-12-17(24)20-15-8-7-13(2)14(3)11-15/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 384.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3442778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).