7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

C24H43N5O4S — CID 70960235

IUPAC7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOCC(O[C@H](COCCCC)C(C)OCCCC)c1cnc2c(N)nc(SC)nn12
InChIInChI=1S/C24H43N5O4S/c1-6-9-12-30-16-20(18(4)32-14-11-8-3)33-21(17-31-13-10-7-2)19-15-26-23-22(25)27-24(34-5)28-29(19)23/h15,18,20-21H,6-14,16-17H2,1-5H3,(H2,25,27,28)/t18?,20-,21?/m1/s1
InChIKeyIHOLFSHNXUWOMQ-VEDCXYSMSA-N
MW497.71 g/mol
LogP4.69
Rot. Bonds19

About 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 70960235) has the molecular formula C24H43N5O4S and a molecular weight of 497.71 g/mol. Its IUPAC name is 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID70960235
Molecular FormulaC24H43N5O4S
Molecular Weight497.71 g/mol
Exact Mass497.30
IUPAC Name7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOCC(O[C@H](COCCCC)C(C)OCCCC)c1cnc2c(N)nc(SC)nn12
InChIInChI=1S/C24H43N5O4S/c1-6-9-12-30-16-20(18(4)32-14-11-8-3)33-21(17-31-13-10-7-2)19-15-26-23-22(25)27-24(34-5)28-29(19)23/h15,18,20-21H,6-14,16-17H2,1-5H3,(H2,25,27,28)/t18?,20-,21?/m1/s1
InChIKeyIHOLFSHNXUWOMQ-VEDCXYSMSA-N
XLogP4.69
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (CID 70960235) is 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is CCCCOCC(O[C@H](COCCCC)C(C)OCCCC)c1cnc2c(N)nc(SC)nn12.
What is the InChIKey of 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IHOLFSHNXUWOMQ-VEDCXYSMSA-N. The full InChI is InChI=1S/C24H43N5O4S/c1-6-9-12-30-16-20(18(4)32-14-11-8-3)33-21(17-31-13-10-7-2)19-15-26-23-22(25)27-24(34-5)28-29(19)23/h15,18,20-21H,6-14,16-17H2,1-5H3,(H2,25,27,28)/t18?,20-,21?/m1/s1.
What are the key properties of 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 497.71 g/mol, XLogP of 4.69, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-butoxy-1-[(2R)-1,3-dibutoxybutan-2-yl]oxyethyl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 70960235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).