4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione

C16H30N4S — CID 63409260

IUPAC4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C
InChIInChI=1S/C16H30N4S/c1-4-5-9-12-19(13(2)3)15-17-18-16(21)20(15)14-10-7-6-8-11-14/h13-14H,4-12H2,1-3H3,(H,18,21)
InChIKeyGFQQZRXKHRIXEN-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.85
Rot. Bonds7

About 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 63409260) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID63409260
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C
InChIInChI=1S/C16H30N4S/c1-4-5-9-12-19(13(2)3)15-17-18-16(21)20(15)14-10-7-6-8-11-14/h13-14H,4-12H2,1-3H3,(H,18,21)
InChIKeyGFQQZRXKHRIXEN-UHFFFAOYSA-N
XLogP4.85
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (CID 63409260) is 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is CCCCCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C.
What is the InChIKey of 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GFQQZRXKHRIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-4-5-9-12-19(13(2)3)15-17-18-16(21)20(15)14-10-7-6-8-11-14/h13-14H,4-12H2,1-3H3,(H,18,21).
What are the key properties of 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 310.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).