3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C8H14N4S — CID 1255063

IUPAC3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C8H14N4S/c9-7-10-11-8(13)12(7)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10)(H,11,13)
InChIKeyKMEWVGDAVVIJBO-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.03
Rot. Bonds1

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

3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 1255063) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID1255063
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C8H14N4S/c9-7-10-11-8(13)12(7)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10)(H,11,13)
InChIKeyKMEWVGDAVVIJBO-UHFFFAOYSA-N
XLogP2.03
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.03
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-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 1255063) is 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KMEWVGDAVVIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c9-7-10-11-8(13)12(7)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10)(H,11,13).
What are the key properties of 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 198.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1255063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).