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

C9H16N4S — CID 79351234

IUPAC3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)C(n2c(N)n[nH]c2=S)C1(C)C
InChIInChI=1S/C9H16N4S/c1-8(2)5(9(8,3)4)13-6(10)11-12-7(13)14/h5H,1-4H3,(H2,10,11)(H,12,14)
InChIKeyJXKYLZHIWIDKGW-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.13
Rot. Bonds1

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

3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 79351234) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID79351234
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)C(n2c(N)n[nH]c2=S)C1(C)C
InChIInChI=1S/C9H16N4S/c1-8(2)5(9(8,3)4)13-6(10)11-12-7(13)14/h5H,1-4H3,(H2,10,11)(H,12,14)
InChIKeyJXKYLZHIWIDKGW-UHFFFAOYSA-N
XLogP2.13
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.13
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-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 79351234) is 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is CC1(C)C(n2c(N)n[nH]c2=S)C1(C)C.
What is the InChIKey of 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JXKYLZHIWIDKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-8(2)5(9(8,3)4)13-6(10)11-12-7(13)14/h5H,1-4H3,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79351234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).