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

C14H26N4S — CID 43530248

IUPAC[4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C14H26N4S/c1-4-14(2,3)11-6-5-10(8-15)12(7-11)19-13-16-9-17-18-13/h9-12H,4-8,15H2,1-3H3,(H,16,17,18)
InChIKeyUXWDCHMJHXSGTM-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.08
Rot. Bonds5

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

[4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 43530248) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID43530248
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name[4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C14H26N4S/c1-4-14(2,3)11-6-5-10(8-15)12(7-11)19-13-16-9-17-18-13/h9-12H,4-8,15H2,1-3H3,(H,16,17,18)
InChIKeyUXWDCHMJHXSGTM-UHFFFAOYSA-N
XLogP3.08
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.08
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-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 43530248) is [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is CCC(C)(C)C1CCC(CN)C(Sc2ncn[nH]2)C1.
What is the InChIKey of [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is UXWDCHMJHXSGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-4-14(2,3)11-6-5-10(8-15)12(7-11)19-13-16-9-17-18-13/h9-12H,4-8,15H2,1-3H3,(H,16,17,18).
What are the key properties of [4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 282.46 g/mol, XLogP of 3.08, 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-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43530248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).