4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

C28H26N6O4 — CID 23117307

IUPAC4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
SMILESCOCCOCCOc1ccc(-c2nc(-c3ccnc(C#N)c3)n(COCc3ccccc3)n2)cc1C#N
InChIInChI=1S/C28H26N6O4/c1-35-11-12-36-13-14-38-26-8-7-22(15-24(26)17-29)27-32-28(23-9-10-31-25(16-23)18-30)34(33-27)20-37-19-21-5-3-2-4-6-21/h2-10,15-16H,11-14,19-20H2,1H3
InChIKeyRSHYKQPJAHOCLA-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.97
Rot. Bonds13

About 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile (PubChem CID 23117307) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
PubChem CID23117307
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
SMILESCOCCOCCOc1ccc(-c2nc(-c3ccnc(C#N)c3)n(COCc3ccccc3)n2)cc1C#N
InChIInChI=1S/C28H26N6O4/c1-35-11-12-36-13-14-38-26-8-7-22(15-24(26)17-29)27-32-28(23-9-10-31-25(16-23)18-30)34(33-27)20-37-19-21-5-3-2-4-6-21/h2-10,15-16H,11-14,19-20H2,1H3
InChIKeyRSHYKQPJAHOCLA-UHFFFAOYSA-N
XLogP3.97
TPSA128.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]pyridine-2-carbonitrile
CID 104561614
2-(2-methoxyethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 12991045
2-(2-methoxyethoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 22032888
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium
CID 23117294
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
CID 175686469
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
CID 175686489
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 71668010

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile (CID 23117307) is 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile is COCCOCCOc1ccc(-c2nc(-c3ccnc(C#N)c3)n(COCc3ccccc3)n2)cc1C#N.
What is the InChIKey of 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The InChIKey is RSHYKQPJAHOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-35-11-12-36-13-14-38-26-8-7-22(15-24(26)17-29)27-32-28(23-9-10-31-25(16-23)18-30)34(33-27)20-37-19-21-5-3-2-4-6-21/h2-10,15-16H,11-14,19-20H2,1H3.
What are the key properties of 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile has a molecular weight of 510.55 g/mol, XLogP of 3.97, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-cyano-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 23117307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).