4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 18778603

IUPAC4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCC1CCCCC1
InChIInChI=1S/C9H16N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h7-8,11H,1-6H2,(H,12,14)
InChIKeyNWBGPHOEGJDIEJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.06
Rot. Bonds3

About 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione

4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione (PubChem CID 18778603) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione
PubChem CID18778603
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCC1CCCCC1
InChIInChI=1S/C9H16N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h7-8,11H,1-6H2,(H,12,14)
InChIKeyNWBGPHOEGJDIEJ-UHFFFAOYSA-N
XLogP2.06
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 18778561

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione (CID 18778603) is 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is NWBGPHOEGJDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h7-8,11H,1-6H2,(H,12,14).
What are the key properties of 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione?
4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18778603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).