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

C6H12N4S — CID 23737474

IUPAC3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4S/c1-4(2)3-10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11)
InChIKeyTYSCVVNWEOOESS-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.18
Rot. Bonds2

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

3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 23737474) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID23737474
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4S/c1-4(2)3-10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11)
InChIKeyTYSCVVNWEOOESS-UHFFFAOYSA-N
XLogP1.18
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 23737474) is 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TYSCVVNWEOOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-4(2)3-10-5(7)8-9-6(10)11/h4H,3H2,1-2H3,(H2,7,8)(H,9,11).
What are the key properties of 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23737474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).