4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C9H14N6S — CID 23006459

IUPAC4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2N)nn1C(C)C
InChIInChI=1S/C9H14N6S/c1-5(2)15-6(3)4-7(13-15)8-11-12-9(16)14(8)10/h4-5H,10H2,1-3H3,(H,12,16)
InChIKeyUZMNODSMMLVLDY-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.41
Rot. Bonds2

About 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 23006459) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID23006459
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2N)nn1C(C)C
InChIInChI=1S/C9H14N6S/c1-5(2)15-6(3)4-7(13-15)8-11-12-9(16)14(8)10/h4-5H,10H2,1-3H3,(H,12,16)
InChIKeyUZMNODSMMLVLDY-UHFFFAOYSA-N
XLogP1.41
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 23006459) is 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2N)nn1C(C)C.
What is the InChIKey of 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UZMNODSMMLVLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-5(2)15-6(3)4-7(13-15)8-11-12-9(16)14(8)10/h4-5H,10H2,1-3H3,(H,12,16).
What are the key properties of 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 238.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).