3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide

C10H16N4OS — CID 106276392

IUPAC3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1c(C2CC2)n[nH]c1=S)C(N)=O
InChIInChI=1S/C10H16N4OS/c1-10(2,8(11)15)5-14-7(6-3-4-6)12-13-9(14)16/h6H,3-5H2,1-2H3,(H2,11,15)(H,13,16)
InChIKeyFYFLDFCBOPVYNA-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.33
Rot. Bonds4

About 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide

3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide (PubChem CID 106276392) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
PubChem CID106276392
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1c(C2CC2)n[nH]c1=S)C(N)=O
InChIInChI=1S/C10H16N4OS/c1-10(2,8(11)15)5-14-7(6-3-4-6)12-13-9(14)16/h6H,3-5H2,1-2H3,(H2,11,15)(H,13,16)
InChIKeyFYFLDFCBOPVYNA-UHFFFAOYSA-N
XLogP1.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
CID 115520799
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63244039
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 165487875
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide?
The IUPAC name of 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide (CID 106276392) is 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide is CC(C)(Cn1c(C2CC2)n[nH]c1=S)C(N)=O.
What is the InChIKey of 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide?
The InChIKey is FYFLDFCBOPVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-10(2,8(11)15)5-14-7(6-3-4-6)12-13-9(14)16/h6H,3-5H2,1-2H3,(H2,11,15)(H,13,16).
What are the key properties of 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide?
3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide has a molecular weight of 240.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 106276392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).