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

C8H17N5S — CID 63095774

IUPAC5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCNCCSc1nnc(N)n1C(C)C
InChIInChI=1S/C8H17N5S/c1-6(2)13-7(9)11-12-8(13)14-5-4-10-3/h6,10H,4-5H2,1-3H3,(H2,9,11)
InChIKeyYECOCCAMZARABI-UHFFFAOYSA-N
MW215.33 g/mol
LogP0.75
Rot. Bonds5

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

5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 63095774) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID63095774
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCNCCSc1nnc(N)n1C(C)C
InChIInChI=1S/C8H17N5S/c1-6(2)13-7(9)11-12-8(13)14-5-4-10-3/h6,10H,4-5H2,1-3H3,(H2,9,11)
InChIKeyYECOCCAMZARABI-UHFFFAOYSA-N
XLogP0.75
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 50.75
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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Related Compounds

4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762
5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 114525530
5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 103482696
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 63095245
5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 105061346
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 63090802
2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 64581892
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
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
4-propan-2-yl-5-(pyrazin-2-ylmethylsulfanyl)-1,2,4-triazol-3-amine
CID 63096477
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63580138

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 63095774) is 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CNCCSc1nnc(N)n1C(C)C.
What is the InChIKey of 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is YECOCCAMZARABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c1-6(2)13-7(9)11-12-8(13)14-5-4-10-3/h6,10H,4-5H2,1-3H3,(H2,9,11).
What are the key properties of 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 215.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 63095774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).