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

C14H26N4OS — CID 81061770

IUPAC4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)OCCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H26N4OS/c1-11(2)19-10-9-17(3)13-15-16-14(20)18(13)12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyIHOFWEAOGRUBGV-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.31
Rot. Bonds6

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

4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 81061770) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID81061770
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)OCCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H26N4OS/c1-11(2)19-10-9-17(3)13-15-16-14(20)18(13)12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyIHOFWEAOGRUBGV-UHFFFAOYSA-N
XLogP3.31
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione (CID 81061770) is 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione is CC(C)OCCN(C)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IHOFWEAOGRUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-11(2)19-10-9-17(3)13-15-16-14(20)18(13)12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,16,20).
What are the key properties of 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 298.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81061770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).