benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium

C27H36N4OY-2 — CID 158714769

IUPACbenzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium
SMILESCC.CC.CC.[CH2-]CCC(=O)c1ccc(-n2nnc3cccnc32)cc1.[Y].[c-]1ccccc1
InChIInChI=1S/C15H13N4O.C6H5.3C2H6.Y/c1-2-4-14(20)11-6-8-12(9-7-11)19-15-13(17-18-19)5-3-10-16-15;1-2-4-6-5-3-1;3*1-2;/h3,5-10H,1-2,4H2;1-5H;3*1-2H3;/q2*-1;;;;
InChIKeyMHHWTLMNGHKSPY-UHFFFAOYSA-N
MW521.52 g/mol
LogP7.18
Rot. Bonds4

About benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium

benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium (PubChem CID 158714769) has the molecular formula C27H36N4OY-2 and a molecular weight of 521.52 g/mol. Its IUPAC name is benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium.

Molecular Properties

Compound Namebenzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium
PubChem CID158714769
Molecular FormulaC27H36N4OY-2
Molecular Weight521.52 g/mol
Exact Mass521.20
IUPAC Namebenzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium
SMILESCC.CC.CC.[CH2-]CCC(=O)c1ccc(-n2nnc3cccnc32)cc1.[Y].[c-]1ccccc1
InChIInChI=1S/C15H13N4O.C6H5.3C2H6.Y/c1-2-4-14(20)11-6-8-12(9-7-11)19-15-13(17-18-19)5-3-10-16-15;1-2-4-6-5-3-1;3*1-2;/h3,5-10H,1-2,4H2;1-5H;3*1-2H3;/q2*-1;;;;
InChIKeyMHHWTLMNGHKSPY-UHFFFAOYSA-N
XLogP7.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067517
N-(4-ethoxyphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067502
N-(2-fluorophenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006193
N-(5-chloro-2,4-dimethoxyphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006189
N-(3-acetylphenyl)-2-chloro-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067570
N-(3-chloro-2-pyridinyl)-N-(1-methylpiperidin-4-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 167238457
3-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]pyridine
CID 13359275
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006218
2-chloro-N-(2-ethylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067557
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067547
pyrrolidin-1-yl-[3-(triazolo[4,5-b]pyridin-3-yl)phenyl]methanone
CID 53069710
3-methyl-N-(4-methylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067645

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium?
The IUPAC name of benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium (CID 158714769) is benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium.
What is the SMILES notation for benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium?
The canonical SMILES for benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium is CC.CC.CC.[CH2-]CCC(=O)c1ccc(-n2nnc3cccnc32)cc1.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium?
The InChIKey is MHHWTLMNGHKSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N4O.C6H5.3C2H6.Y/c1-2-4-14(20)11-6-8-12(9-7-11)19-15-13(17-18-19)5-3-10-16-15;1-2-4-6-5-3-1;3*1-2;/h3,5-10H,1-2,4H2;1-5H;3*1-2H3;/q2*-1;;;;.
What are the key properties of benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium?
benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium has a molecular weight of 521.52 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1-[4-(triazolo[4,5-b]pyridin-3-yl)phenyl]butan-1-one;yttrium is sourced from PubChem (CID 158714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).