1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol

C21H22N6O — CID 66636009

IUPAC1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol
SMILESCc1cc(C)n2nc(/C=C/c3nc(-c4ccccc4)cn3CC(C)O)nc2n1
InChIInChI=1S/C21H22N6O/c1-14-11-15(2)27-21(22-14)24-19(25-27)9-10-20-23-18(13-26(20)12-16(3)28)17-7-5-4-6-8-17/h4-11,13,16,28H,12H2,1-3H3/b10-9+
InChIKeyYEWUGLMGEZRVLW-MDZDMXLPSA-N
MW374.45 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol

1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol (PubChem CID 66636009) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol
PubChem CID66636009
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol
SMILESCc1cc(C)n2nc(/C=C/c3nc(-c4ccccc4)cn3CC(C)O)nc2n1
InChIInChI=1S/C21H22N6O/c1-14-11-15(2)27-21(22-14)24-19(25-27)9-10-20-23-18(13-26(20)12-16(3)28)17-7-5-4-6-8-17/h4-11,13,16,28H,12H2,1-3H3/b10-9+
InChIKeyYEWUGLMGEZRVLW-MDZDMXLPSA-N
XLogP3.16
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol (CID 66636009) is 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol is Cc1cc(C)n2nc(/C=C/c3nc(-c4ccccc4)cn3CC(C)O)nc2n1.
What is the InChIKey of 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol?
The InChIKey is YEWUGLMGEZRVLW-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-11-15(2)27-21(22-14)24-19(25-27)9-10-20-23-18(13-26(20)12-16(3)28)17-7-5-4-6-8-17/h4-11,13,16,28H,12H2,1-3H3/b10-9+.
What are the key properties of 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol has a molecular weight of 374.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 66636009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).