4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione

C10H18N4OS — CID 4962613

IUPAC4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-8(2)7-14-9(11-12-10(14)16)13-3-5-15-6-4-13/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyUKSOXGBVEZXIAD-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.43
Rot. Bonds3

About 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4962613) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4962613
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-8(2)7-14-9(11-12-10(14)16)13-3-5-15-6-4-13/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyUKSOXGBVEZXIAD-UHFFFAOYSA-N
XLogP1.43
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.43
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-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (CID 4962613) is 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(N2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UKSOXGBVEZXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-8(2)7-14-9(11-12-10(14)16)13-3-5-15-6-4-13/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 242.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4962613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).