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

C10H18N4S — CID 18778561

IUPAC4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCC1CCCCC1
InChIInChI=1S/C10H18N4S/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h9,11H,2-7H2,1H3,(H,13,15)
InChIKeyPSXKBGTZGZEGQQ-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.37
Rot. Bonds3

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

4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 18778561) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID18778561
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCC1CCCCC1
InChIInChI=1S/C10H18N4S/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h9,11H,2-7H2,1H3,(H,13,15)
InChIKeyPSXKBGTZGZEGQQ-UHFFFAOYSA-N
XLogP2.37
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.37
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 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione (CID 18778561) is 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PSXKBGTZGZEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h9,11H,2-7H2,1H3,(H,13,15).
What are the key properties of 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18778561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).