2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide

C12H23N5OS — CID 104603842

IUPAC2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
SMILESCCNC(C)(CCCCSc1ncnn1C)C(N)=O
InChIInChI=1S/C12H23N5OS/c1-4-15-12(2,10(13)18)7-5-6-8-19-11-14-9-16-17(11)3/h9,15H,4-8H2,1-3H3,(H2,13,18)
InChIKeyOQILUMDTWOVCDJ-UHFFFAOYSA-N
MW285.42 g/mol
LogP0.93
Rot. Bonds9

About 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide

2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide (PubChem CID 104603842) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
PubChem CID104603842
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
SMILESCCNC(C)(CCCCSc1ncnn1C)C(N)=O
InChIInChI=1S/C12H23N5OS/c1-4-15-12(2,10(13)18)7-5-6-8-19-11-14-9-16-17(11)3/h9,15H,4-8H2,1-3H3,(H2,13,18)
InChIKeyOQILUMDTWOVCDJ-UHFFFAOYSA-N
XLogP0.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide?
The IUPAC name of 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide (CID 104603842) is 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide.
What is the SMILES notation for 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide?
The canonical SMILES for 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide is CCNC(C)(CCCCSc1ncnn1C)C(N)=O.
What is the InChIKey of 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide?
The InChIKey is OQILUMDTWOVCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-4-15-12(2,10(13)18)7-5-6-8-19-11-14-9-16-17(11)3/h9,15H,4-8H2,1-3H3,(H2,13,18).
What are the key properties of 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide?
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide has a molecular weight of 285.42 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide is sourced from PubChem (CID 104603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).