[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

C13H24N4S — CID 43530249

IUPAC[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C13H24N4S/c1-13(2,3)10-5-4-9(7-14)11(6-10)18-12-15-8-16-17-12/h8-11H,4-7,14H2,1-3H3,(H,15,16,17)
InChIKeyDOYMHADOIQSDNV-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.69
Rot. Bonds3

About [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 43530249) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID43530249
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C13H24N4S/c1-13(2,3)10-5-4-9(7-14)11(6-10)18-12-15-8-16-17-12/h8-11H,4-7,14H2,1-3H3,(H,15,16,17)
InChIKeyDOYMHADOIQSDNV-UHFFFAOYSA-N
XLogP2.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 43530249) is [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1.
What is the InChIKey of [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is DOYMHADOIQSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-13(2,3)10-5-4-9(7-14)11(6-10)18-12-15-8-16-17-12/h8-11H,4-7,14H2,1-3H3,(H,15,16,17).
What are the key properties of [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 268.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43530249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).