1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C12H22N4S — CID 113449523

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)C2CCCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-9-14-15-12(16(9)2)17-8-11(13)10-6-4-3-5-7-10/h10-11H,3-8,13H2,1-2H3
InChIKeyBCSGOAPZYYJMHL-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.12
Rot. Bonds4

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 113449523) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID113449523
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)C2CCCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-9-14-15-12(16(9)2)17-8-11(13)10-6-4-3-5-7-10/h10-11H,3-8,13H2,1-2H3
InChIKeyBCSGOAPZYYJMHL-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 113449522
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanamine
CID 104755690
2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63465630
1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 104755796
1-cyclopentyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755777
1-cyclohexyl-2-(2-methylphenyl)sulfanylethanamine
CID 66096114
1-cyclopentyl-2-(4-methylphenyl)sulfanylethanamine
CID 66064798
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
CID 63515495
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
CID 63404886
1-cyclopentyl-2-methylsulfanylethanamine
CID 62691520
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 63460492
1-cyclohexyl-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 104755358

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 113449523) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1nnc(SCC(N)C2CCCCC2)n1C.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is BCSGOAPZYYJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9-14-15-12(16(9)2)17-8-11(13)10-6-4-3-5-7-10/h10-11H,3-8,13H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 254.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 113449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).