3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C5H10N4S — CID 817926

IUPAC3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C5H10N4S/c1-3(2)9-4(6)7-8-5(9)10/h3H,1-2H3,(H2,6,7)(H,8,10)
InChIKeyOTYIMBZYHSJUPD-UHFFFAOYSA-N
MW158.23 g/mol
LogP1.10
Rot. Bonds1

About 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 817926) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID817926
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C5H10N4S/c1-3(2)9-4(6)7-8-5(9)10/h3H,1-2H3,(H2,6,7)(H,8,10)
InChIKeyOTYIMBZYHSJUPD-UHFFFAOYSA-N
XLogP1.10
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.10
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-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 817926) is 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OTYIMBZYHSJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c1-3(2)9-4(6)7-8-5(9)10/h3H,1-2H3,(H2,6,7)(H,8,10).
What are the key properties of 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 158.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 817926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).