1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol

C16H18N4O2S — CID 88670721

IUPAC1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol
SMILESCCCC(S)Oc1cc(OC)ccc1-c1cn2ccnnc2n1
InChIInChI=1S/C16H18N4O2S/c1-3-4-15(23)22-14-9-11(21-2)5-6-12(14)13-10-20-8-7-17-19-16(20)18-13/h5-10,15,23H,3-4H2,1-2H3
InChIKeySRKBAFHBUBWHKI-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.23
Rot. Bonds6

About 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol

1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol (PubChem CID 88670721) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol.

Molecular Properties

Compound Name1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol
PubChem CID88670721
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol
SMILESCCCC(S)Oc1cc(OC)ccc1-c1cn2ccnnc2n1
InChIInChI=1S/C16H18N4O2S/c1-3-4-15(23)22-14-9-11(21-2)5-6-12(14)13-10-20-8-7-17-19-16(20)18-13/h5-10,15,23H,3-4H2,1-2H3
InChIKeySRKBAFHBUBWHKI-UHFFFAOYSA-N
XLogP3.23
TPSA61.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol?
The IUPAC name of 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol (CID 88670721) is 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol.
What is the SMILES notation for 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol?
The canonical SMILES for 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol is CCCC(S)Oc1cc(OC)ccc1-c1cn2ccnnc2n1.
What is the InChIKey of 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol?
The InChIKey is SRKBAFHBUBWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-4-15(23)22-14-9-11(21-2)5-6-12(14)13-10-20-8-7-17-19-16(20)18-13/h5-10,15,23H,3-4H2,1-2H3.
What are the key properties of 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol?
1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol has a molecular weight of 330.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazo[2,1-c][1,2,4]triazin-7-yl-5-methoxyphenoxy)butane-1-thiol is sourced from PubChem (CID 88670721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).