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

C14H26N4S — CID 61346881

IUPAC[4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCc1nc(SC2CC(C(C)(C)C)CCC2CN)n[nH]1
InChIInChI=1S/C14H26N4S/c1-9-16-13(18-17-9)19-12-7-11(14(2,3)4)6-5-10(12)8-15/h10-12H,5-8,15H2,1-4H3,(H,16,17,18)
InChIKeyKZTKIALERBXNNI-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.99
Rot. Bonds3

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

[4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (PubChem CID 61346881) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
PubChem CID61346881
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name[4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCc1nc(SC2CC(C(C)(C)C)CCC2CN)n[nH]1
InChIInChI=1S/C14H26N4S/c1-9-16-13(18-17-9)19-12-7-11(14(2,3)4)6-5-10(12)8-15/h10-12H,5-8,15H2,1-4H3,(H,16,17,18)
InChIKeyKZTKIALERBXNNI-UHFFFAOYSA-N
XLogP2.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.99
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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (CID 61346881) is [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is Cc1nc(SC2CC(C(C)(C)C)CCC2CN)n[nH]1.
What is the InChIKey of [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The InChIKey is KZTKIALERBXNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-9-16-13(18-17-9)19-12-7-11(14(2,3)4)6-5-10(12)8-15/h10-12H,5-8,15H2,1-4H3,(H,16,17,18).
What are the key properties of [4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
[4-tert-butyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine has a molecular weight of 282.46 g/mol, XLogP of 2.99, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is sourced from PubChem (CID 61346881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).