1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine

C8H16N4OS — CID 50985545

IUPAC1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
SMILESCOCC(C)NCCSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-7(5-13-2)9-3-4-14-8-10-6-11-12-8/h6-7,9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyCLOKADQRFVTGJZ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.52
Rot. Bonds7

About 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine

1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine (PubChem CID 50985545) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
PubChem CID50985545
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
SMILESCOCC(C)NCCSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-7(5-13-2)9-3-4-14-8-10-6-11-12-8/h6-7,9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyCLOKADQRFVTGJZ-UHFFFAOYSA-N
XLogP0.52
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine (CID 50985545) is 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine is COCC(C)NCCSc1ncn[nH]1.
What is the InChIKey of 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The InChIKey is CLOKADQRFVTGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-7(5-13-2)9-3-4-14-8-10-6-11-12-8/h6-7,9H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine has a molecular weight of 216.31 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 50985545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).