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

C8H12N4OS — CID 86790312

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ncnn1C
InChIInChI=1S/C8H12N4OS/c1-3-4-9-7(13)5-14-8-10-6-11-12(8)2/h3,6H,1,4-5H2,2H3,(H,9,13)
InChIKeyCFZOXKDWEZASGX-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.21
Rot. Bonds5

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

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 86790312) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID86790312
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ncnn1C
InChIInChI=1S/C8H12N4OS/c1-3-4-9-7(13)5-14-8-10-6-11-12(8)2/h3,6H,1,4-5H2,2H3,(H,9,13)
InChIKeyCFZOXKDWEZASGX-UHFFFAOYSA-N
XLogP0.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138
N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104603109
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3149105
1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 104599488
N-(2-amino-4-methylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602942
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104602993
2-(ethylamino)-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104603871
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491314
2-[(3-amino-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide
CID 43300833
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 51140519

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (CID 86790312) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1ncnn1C.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is CFZOXKDWEZASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-4-9-7(13)5-14-8-10-6-11-12(8)2/h3,6H,1,4-5H2,2H3,(H,9,13).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 212.28 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 86790312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).