4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

C11H18N4OS — CID 43645356

IUPAC4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CC1)C1CCOCC1
InChIInChI=1S/C11H18N4OS/c1-14(8-4-6-16-7-5-8)10-12-13-11(17)15(10)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyVFJAACJSRYATBS-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.89
Rot. Bonds3

About 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645356) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645356
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CC1)C1CCOCC1
InChIInChI=1S/C11H18N4OS/c1-14(8-4-6-16-7-5-8)10-12-13-11(17)15(10)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyVFJAACJSRYATBS-UHFFFAOYSA-N
XLogP1.89
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645356) is 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is CN(c1n[nH]c(=S)n1C1CC1)C1CCOCC1.
What is the InChIKey of 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VFJAACJSRYATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-14(8-4-6-16-7-5-8)10-12-13-11(17)15(10)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,17).
What are the key properties of 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 254.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).