2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C13H21N5OS — CID 38668333

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C13H21N5OS/c1-4-17(7-9(2)3)11(19)8-20-13-16-15-12(14)18(13)10-5-6-10/h10H,2,4-8H2,1,3H3,(H2,14,15)
InChIKeyRUKSKPBUKNTIJP-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.71
Rot. Bonds7

About 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 38668333) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID38668333
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C13H21N5OS/c1-4-17(7-9(2)3)11(19)8-20-13-16-15-12(14)18(13)10-5-6-10/h10H,2,4-8H2,1,3H3,(H2,14,15)
InChIKeyRUKSKPBUKNTIJP-UHFFFAOYSA-N
XLogP1.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 38669659
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87019730
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 9379178
N-ethyl-N-(2-methylprop-2-enyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 47096035
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78761342
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]acetic acid
CID 54900172
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-chlorophenyl)propyl]acetamide
CID 47025945
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 134034430
N-ethyl-N-(2-methylprop-2-enyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47095346
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7184052
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 54955097
2-[(5-amino-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 43300945

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 38668333) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nnc(N)n1C1CC1.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is RUKSKPBUKNTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-4-17(7-9(2)3)11(19)8-20-13-16-15-12(14)18(13)10-5-6-10/h10H,2,4-8H2,1,3H3,(H2,14,15).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 295.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 38668333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).