[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

C15H28N4S — CID 61346882

IUPAC[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C15H28N4S/c1-5-15(3,4)12-7-6-11(9-16)13(8-12)20-14-17-10(2)18-19-14/h11-13H,5-9,16H2,1-4H3,(H,17,18,19)
InChIKeyDBSJKAPTXSGWEF-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.39
Rot. Bonds5

About [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (PubChem CID 61346882) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
PubChem CID61346882
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C15H28N4S/c1-5-15(3,4)12-7-6-11(9-16)13(8-12)20-14-17-10(2)18-19-14/h11-13H,5-9,16H2,1-4H3,(H,17,18,19)
InChIKeyDBSJKAPTXSGWEF-UHFFFAOYSA-N
XLogP3.39
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The IUPAC name of [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (CID 61346882) is [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The canonical SMILES for [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is CCC(C)(C)C1CCC(CN)C(Sc2n[nH]c(C)n2)C1.
What is the InChIKey of [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The InChIKey is DBSJKAPTXSGWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-5-15(3,4)12-7-6-11(9-16)13(8-12)20-14-17-10(2)18-19-14/h11-13H,5-9,16H2,1-4H3,(H,17,18,19).
What are the key properties of [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
[4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine has a molecular weight of 296.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is sourced from PubChem (CID 61346882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).