N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H20N6OS — CID 662897

IUPACN-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1
InChIInChI=1S/C19H20N6OS/c1-4-10-25-18(15-11-20-8-9-21-15)23-24-19(25)27-12-16(26)22-17-13(2)6-5-7-14(17)3/h4-9,11H,1,10,12H2,2-3H3,(H,22,26)
InChIKeyFWFJGXBLOLBGPM-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.27
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 662897) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID662897
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC NameN-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1
InChIInChI=1S/C19H20N6OS/c1-4-10-25-18(15-11-20-8-9-21-15)23-24-19(25)27-12-16(26)22-17-13(2)6-5-7-14(17)3/h4-9,11H,1,10,12H2,2-3H3,(H,22,26)
InChIKeyFWFJGXBLOLBGPM-UHFFFAOYSA-N
XLogP3.27
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.27
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-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2-Ethylphenyl)-2-(3h-Imidazo[4,5-B]pyridin-2-Ylsulfanyl)acetamide
CID 1264291
N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
N-(2,4-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 854427

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 662897) is N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FWFJGXBLOLBGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-4-10-25-18(15-11-20-8-9-21-15)23-24-19(25)27-12-16(26)22-17-13(2)6-5-7-14(17)3/h4-9,11H,1,10,12H2,2-3H3,(H,22,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 380.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 662897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).