N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine

C14H26N4S — CID 64619468

IUPACN-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C14H26N4S/c1-5-14(2,3)10-6-7-11(15-4)12(8-10)19-13-16-9-17-18-13/h9-12,15H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyFEXJADXFMYLXAM-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.09
Rot. Bonds5

About N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine

N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine (PubChem CID 64619468) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
PubChem CID64619468
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC NameN-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C14H26N4S/c1-5-14(2,3)10-6-7-11(15-4)12(8-10)19-13-16-9-17-18-13/h9-12,15H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyFEXJADXFMYLXAM-UHFFFAOYSA-N
XLogP3.09
TPSA53.60 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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine (CID 64619468) is N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The canonical SMILES for N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine is CCC(C)(C)C1CCC(NC)C(Sc2ncn[nH]2)C1.
What is the InChIKey of N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The InChIKey is FEXJADXFMYLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-5-14(2,3)10-6-7-11(15-4)12(8-10)19-13-16-9-17-18-13/h9-12,15H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine has a molecular weight of 282.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylbutan-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine is sourced from PubChem (CID 64619468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).