3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione

C6H12N4OS — CID 64573015

IUPAC3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCC(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4OS/c1-4(3-11-2)10-5(7)8-9-6(10)12/h4H,3H2,1-2H3,(H2,7,8)(H,9,12)
InChIKeyUADPPXXXFYFHGU-UHFFFAOYSA-N
MW188.26 g/mol
LogP0.73
Rot. Bonds3

About 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione

3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64573015) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64573015
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCC(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4OS/c1-4(3-11-2)10-5(7)8-9-6(10)12/h4H,3H2,1-2H3,(H2,7,8)(H,9,12)
InChIKeyUADPPXXXFYFHGU-UHFFFAOYSA-N
XLogP0.73
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.73
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 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione (CID 64573015) is 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione is COCC(C)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UADPPXXXFYFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-4(3-11-2)10-5(7)8-9-6(10)12/h4H,3H2,1-2H3,(H2,7,8)(H,9,12).
What are the key properties of 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 188.26 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).