2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

C18H24N6OS — CID 3551094

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1
InChIInChI=1S/C18H24N6OS/c1-3-8-23-9-11-24(12-10-23)16-7-5-4-6-15(16)20-17(25)13-26-18-21-19-14-22(18)2/h3-7,14H,1,8-13H2,2H3,(H,20,25)
InChIKeyLKWSDVIVWNYXBQ-UHFFFAOYSA-N
MW372.50 g/mol
LogP1.85
Rot. Bonds7

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3551094) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
PubChem CID3551094
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1
InChIInChI=1S/C18H24N6OS/c1-3-8-23-9-11-24(12-10-23)16-7-5-4-6-15(16)20-17(25)13-26-18-21-19-14-22(18)2/h3-7,14H,1,8-13H2,2H3,(H,20,25)
InChIKeyLKWSDVIVWNYXBQ-UHFFFAOYSA-N
XLogP1.85
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.85
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-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
N-(2-benzoylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521602
N-(2-tert-butylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521369
N-(2-ethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7802731
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30554443
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4553018
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5422030
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 25354181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (CID 3551094) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is C=CCN1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LKWSDVIVWNYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-3-8-23-9-11-24(12-10-23)16-7-5-4-6-15(16)20-17(25)13-26-18-21-19-14-22(18)2/h3-7,14H,1,8-13H2,2H3,(H,20,25).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 372.50 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3551094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).