1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine

C8H16N4S — CID 61279356

IUPAC1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
SMILESCCc1nc(C(N)CCSC)n[nH]1
InChIInChI=1S/C8H16N4S/c1-3-7-10-8(12-11-7)6(9)4-5-13-2/h6H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyLWBTXMCHKJWQNT-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.12
Rot. Bonds5

About 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine

1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine (PubChem CID 61279356) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
PubChem CID61279356
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
SMILESCCc1nc(C(N)CCSC)n[nH]1
InChIInChI=1S/C8H16N4S/c1-3-7-10-8(12-11-7)6(9)4-5-13-2/h6H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyLWBTXMCHKJWQNT-UHFFFAOYSA-N
XLogP1.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine (CID 61279356) is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine is CCc1nc(C(N)CCSC)n[nH]1.
What is the InChIKey of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine?
The InChIKey is LWBTXMCHKJWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-3-7-10-8(12-11-7)6(9)4-5-13-2/h6H,3-5,9H2,1-2H3,(H,10,11,12).
What are the key properties of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine?
1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine has a molecular weight of 200.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 61279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).