1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine

C9H18N4S — CID 114419560

IUPAC1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine
SMILESCCSCCCn1cc(C(C)N)nn1
InChIInChI=1S/C9H18N4S/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6,10H2,1-2H3
InChIKeyGZARRQNJVMKROY-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.44
Rot. Bonds6

About 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine

1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine (PubChem CID 114419560) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine
PubChem CID114419560
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine
SMILESCCSCCCn1cc(C(C)N)nn1
InChIInChI=1S/C9H18N4S/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6,10H2,1-2H3
InChIKeyGZARRQNJVMKROY-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine (CID 114419560) is 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine is CCSCCCn1cc(C(C)N)nn1.
What is the InChIKey of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine?
The InChIKey is GZARRQNJVMKROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine?
1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine has a molecular weight of 214.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 114419560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).