2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C23H23N5O2 — CID 142575792

IUPAC2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1)\c1ccccn1
InChIInChI=1S/C23H23N5O2/c1-3-13-24-20(6-1)9-12-23-26-21(18-30-23)17-29-22-10-7-19(8-11-22)5-2-4-15-28-16-14-25-27-28/h1,3,6-14,16,18H,2,4-5,15,17H2/b12-9+
InChIKeyIWGNFZSJJAUPTP-FMIVXFBMSA-N
MW401.47 g/mol
LogP4.43
Rot. Bonds10

About 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 142575792) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID142575792
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1)\c1ccccn1
InChIInChI=1S/C23H23N5O2/c1-3-13-24-20(6-1)9-12-23-26-21(18-30-23)17-29-22-10-7-19(8-11-22)5-2-4-15-28-16-14-25-27-28/h1,3,6-14,16,18H,2,4-5,15,17H2/b12-9+
InChIKeyIWGNFZSJJAUPTP-FMIVXFBMSA-N
XLogP4.43
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 142575792) is 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is C(=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1)\c1ccccn1.
What is the InChIKey of 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is IWGNFZSJJAUPTP-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-13-24-20(6-1)9-12-23-26-21(18-30-23)17-29-22-10-7-19(8-11-22)5-2-4-15-28-16-14-25-27-28/h1,3,6-14,16,18H,2,4-5,15,17H2/b12-9+.
What are the key properties of 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 401.47 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 142575792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).