N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide

C10H16N4O2S — CID 99696625

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H16N4O2S/c1-16-6-8(15)11-4-5-14-9(7-2-3-7)12-13-10(14)17/h7H,2-6H2,1H3,(H,11,15)(H,13,17)
InChIKeySYHQPXMOBFNUOK-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.58
Rot. Bonds6

About N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide (PubChem CID 99696625) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide
PubChem CID99696625
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H16N4O2S/c1-16-6-8(15)11-4-5-14-9(7-2-3-7)12-13-10(14)17/h7H,2-6H2,1H3,(H,11,15)(H,13,17)
InChIKeySYHQPXMOBFNUOK-UHFFFAOYSA-N
XLogP0.58
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide (CID 99696625) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide is COCC(=O)NCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide?
The InChIKey is SYHQPXMOBFNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-16-6-8(15)11-4-5-14-9(7-2-3-7)12-13-10(14)17/h7H,2-6H2,1H3,(H,11,15)(H,13,17).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide has a molecular weight of 256.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methoxyacetamide is sourced from PubChem (CID 99696625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).