5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C9H19N5OS — CID 103482696

IUPAC5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOCCN
InChIInChI=1S/C9H19N5OS/c1-7(2)14-8(11)12-13-9(14)16-6-5-15-4-3-10/h7H,3-6,10H2,1-2H3,(H2,11,12)
InChIKeyNXGHTQHPJULLHV-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.51
Rot. Bonds7

About 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 103482696) has the molecular formula C9H19N5OS and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID103482696
Molecular FormulaC9H19N5OS
Molecular Weight245.35 g/mol
Exact Mass245.13
IUPAC Name5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOCCN
InChIInChI=1S/C9H19N5OS/c1-7(2)14-8(11)12-13-9(14)16-6-5-15-4-3-10/h7H,3-6,10H2,1-2H3,(H2,11,12)
InChIKeyNXGHTQHPJULLHV-UHFFFAOYSA-N
XLogP0.51
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63095774
5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 114525530
4-methyl-5-[2-(3-methylbutoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 61484675
5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 105061346
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 63095245
1-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990963
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 61490402
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179525
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 63090446

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 103482696) is 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCOCCN.
What is the InChIKey of 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is NXGHTQHPJULLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5OS/c1-7(2)14-8(11)12-13-9(14)16-6-5-15-4-3-10/h7H,3-6,10H2,1-2H3,(H2,11,12).
What are the key properties of 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 245.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 103482696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).