2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

C11H22N4OS — CID 112589758

IUPAC2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCOC(C)(C)C)n1CCN
InChIInChI=1S/C11H22N4OS/c1-9-13-14-10(15(9)6-5-12)17-8-7-16-11(2,3)4/h5-8,12H2,1-4H3
InChIKeyANWNOYCASQLKQY-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.45
Rot. Bonds6

About 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (PubChem CID 112589758) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
PubChem CID112589758
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCOC(C)(C)C)n1CCN
InChIInChI=1S/C11H22N4OS/c1-9-13-14-10(15(9)6-5-12)17-8-7-16-11(2,3)4/h5-8,12H2,1-4H3
InChIKeyANWNOYCASQLKQY-UHFFFAOYSA-N
XLogP1.45
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine with MolForge

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Related Compounds

2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
CID 65294397
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608
2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294256
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294883
2-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298923
2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
CID 65294111
3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
CID 65299404
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (CID 112589758) is 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCCOC(C)(C)C)n1CCN.
What is the InChIKey of 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is ANWNOYCASQLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-9-13-14-10(15(9)6-5-12)17-8-7-16-11(2,3)4/h5-8,12H2,1-4H3.
What are the key properties of 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 258.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 112589758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).