N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C9H16N4OS — CID 103112098

IUPACN-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(C)C(=O)C(C)n1c(C)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-5-12(4)8(14)6(2)13-7(3)10-11-9(13)15/h6H,5H2,1-4H3,(H,11,15)
InChIKeyCKVABMCLQVFZHV-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.29
Rot. Bonds3

About N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 103112098) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID103112098
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC NameN-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(C)C(=O)C(C)n1c(C)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-5-12(4)8(14)6(2)13-7(3)10-11-9(13)15/h6H,5H2,1-4H3,(H,11,15)
InChIKeyCKVABMCLQVFZHV-UHFFFAOYSA-N
XLogP1.29
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 103112090
2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide
CID 61467826
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112150
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 103112857
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
N-ethyl-2-[5-(hydroxymethyl)imidazol-1-yl]-N-methylpropanamide
CID 103113770
2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
CID 79305253
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 61479977
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56523148

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 103112098) is N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CCN(C)C(=O)C(C)n1c(C)n[nH]c1=S.
What is the InChIKey of N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is CKVABMCLQVFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-5-12(4)8(14)6(2)13-7(3)10-11-9(13)15/h6H,5H2,1-4H3,(H,11,15).
What are the key properties of N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 228.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 103112098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).