2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

C10H18N4O2S — CID 102556713

IUPAC2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCOC(C)C(=O)NCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H18N4O2S/c1-6(2)14-8(12-13-10(14)17)5-11-9(15)7(3)16-4/h6-7H,5H2,1-4H3,(H,11,15)(H,13,17)
InChIKeyJFRMYFMATWPOGJ-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.17
Rot. Bonds5

About 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 102556713) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID102556713
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCOC(C)C(=O)NCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H18N4O2S/c1-6(2)14-8(12-13-10(14)17)5-11-9(15)7(3)16-4/h6-7H,5H2,1-4H3,(H,11,15)(H,13,17)
InChIKeyJFRMYFMATWPOGJ-UHFFFAOYSA-N
XLogP1.17
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.17
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 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 102556713) is 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is COC(C)C(=O)NCc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is JFRMYFMATWPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-6(2)14-8(12-13-10(14)17)5-11-9(15)7(3)16-4/h6-7H,5H2,1-4H3,(H,11,15)(H,13,17).
What are the key properties of 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 258.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 102556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).