4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C11H20N4S — CID 104604543

IUPAC4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCn1ncnc1SC1CC(C)(C)CCC1N
InChIInChI=1S/C11H20N4S/c1-11(2)5-4-8(12)9(6-11)16-10-13-7-14-15(10)3/h7-9H,4-6,12H2,1-3H3
InChIKeyZHNZZOTXMOJJNF-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.81
Rot. Bonds2

About 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 104604543) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID104604543
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCn1ncnc1SC1CC(C)(C)CCC1N
InChIInChI=1S/C11H20N4S/c1-11(2)5-4-8(12)9(6-11)16-10-13-7-14-15(10)3/h7-9H,4-6,12H2,1-3H3
InChIKeyZHNZZOTXMOJJNF-UHFFFAOYSA-N
XLogP1.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 104604543) is 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is Cn1ncnc1SC1CC(C)(C)CCC1N.
What is the InChIKey of 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is ZHNZZOTXMOJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-11(2)5-4-8(12)9(6-11)16-10-13-7-14-15(10)3/h7-9H,4-6,12H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 240.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 104604543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).