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

C13H24N4S — CID 113449522

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1nnc(C)n1C)C1CCCCC1
InChIInChI=1S/C13H24N4S/c1-10-15-16-13(17(10)3)18-9-12(14-2)11-7-5-4-6-8-11/h11-12,14H,4-9H2,1-3H3
InChIKeyLTPUCQBWCQNLMH-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.38
Rot. Bonds5

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

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine (PubChem CID 113449522) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
PubChem CID113449522
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1nnc(C)n1C)C1CCCCC1
InChIInChI=1S/C13H24N4S/c1-10-15-16-13(17(10)3)18-9-12(14-2)11-7-5-4-6-8-11/h11-12,14H,4-9H2,1-3H3
InChIKeyLTPUCQBWCQNLMH-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.38
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]ethanamine
CID 113449523
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
CID 64808203
2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63465630
3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784445
1-cyclohexyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylethanamine
CID 104755547
1-cyclohexyl-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 66066194
1-cyclohexyl-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 104755169
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanamine
CID 104755690
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
CID 63515495
1-cyclopentyl-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 104755413
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
CID 106808403
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine
CID 63515997

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine (CID 113449522) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine is CNC(CSc1nnc(C)n1C)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The InChIKey is LTPUCQBWCQNLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10-15-16-13(17(10)3)18-9-12(14-2)11-7-5-4-6-8-11/h11-12,14H,4-9H2,1-3H3.
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine has a molecular weight of 268.43 g/mol, XLogP of 2.38, 5 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]-N-methylethanamine is sourced from PubChem (CID 113449522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).