3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine

C11H22N4S — CID 62581571

IUPAC3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
SMILESCc1nc(SCCNCCC(C)(C)C)n[nH]1
InChIInChI=1S/C11H22N4S/c1-9-13-10(15-14-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,14,15)
InChIKeyRGLFLBBOYSTRDM-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.23
Rot. Bonds6

About 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine

3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine (PubChem CID 62581571) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
PubChem CID62581571
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
SMILESCc1nc(SCCNCCC(C)(C)C)n[nH]1
InChIInChI=1S/C11H22N4S/c1-9-13-10(15-14-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,14,15)
InChIKeyRGLFLBBOYSTRDM-UHFFFAOYSA-N
XLogP2.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine with MolForge

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Related Compounds

N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62580503
2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
CID 55092656
3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine
CID 65041030
2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 65256389
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
CID 91761860
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 62580317
5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
CID 72918603
4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62581569
2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 106714480
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64626134

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine (CID 62581571) is 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine is Cc1nc(SCCNCCC(C)(C)C)n[nH]1.
What is the InChIKey of 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The InChIKey is RGLFLBBOYSTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-9-13-10(15-14-9)16-8-7-12-6-5-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,14,15).
What are the key properties of 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 62581571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).