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

C13H24N4S — CID 55196499

IUPACN-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCCNCC2CCCCC2)n1C
InChIInChI=1S/C13H24N4S/c1-11-15-16-13(17(11)2)18-9-8-14-10-12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3
InChIKeyPXYFNGPBCKIYAN-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.39
Rot. Bonds6

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

N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 55196499) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID55196499
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCCNCC2CCCCC2)n1C
InChIInChI=1S/C13H24N4S/c1-11-15-16-13(17(11)2)18-9-8-14-10-12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3
InChIKeyPXYFNGPBCKIYAN-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 55196499) is N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1nnc(SCCNCC2CCCCC2)n1C.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is PXYFNGPBCKIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-11-15-16-13(17(11)2)18-9-8-14-10-12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 268.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 55196499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).