2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

C32H32N4O5S — CID 123881018

IUPAC2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESCSc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cnc12
InChIInChI=1S/C32H32N4O5S/c1-42-31-30-33-17-27(36(30)35-22-34-31)32(37)29(40-20-25-15-9-4-10-16-25)28(39-19-24-13-7-3-8-14-24)26(41-32)21-38-18-23-11-5-2-6-12-23/h2-17,22,26,28-29,37H,18-21H2,1H3
InChIKeyCFOHDCBVAKRWPJ-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.78
Rot. Bonds12

About 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 123881018) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
PubChem CID123881018
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Name2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESCSc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cnc12
InChIInChI=1S/C32H32N4O5S/c1-42-31-30-33-17-27(36(30)35-22-34-31)32(37)29(40-20-25-15-9-4-10-16-25)28(39-19-24-13-7-3-8-14-24)26(41-32)21-38-18-23-11-5-2-6-12-23/h2-17,22,26,28-29,37H,18-21H2,1H3
InChIKeyCFOHDCBVAKRWPJ-UHFFFAOYSA-N
XLogP4.78
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
7-[(2S,3S,5S)-3-fluoro-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylsulfanylimidazo[2,1-f][1,2,4]triazine
CID 155222822
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one
CID 175724383
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155228256
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
7-[(2R,3R,4R,5R)-2-(methyliminomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134443534
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The IUPAC name of 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (CID 123881018) is 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.
What is the SMILES notation for 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The canonical SMILES for 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is CSc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cnc12.
What is the InChIKey of 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The InChIKey is CFOHDCBVAKRWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-42-31-30-33-17-27(36(30)35-22-34-31)32(37)29(40-20-25-15-9-4-10-16-25)28(39-19-24-13-7-3-8-14-24)26(41-32)21-38-18-23-11-5-2-6-12-23/h2-17,22,26,28-29,37H,18-21H2,1H3.
What are the key properties of 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 584.70 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 123881018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).