1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole

C19H19N3O — CID 72703280

IUPAC1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCn1cncn1
InChIInChI=1S/C19H19N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-4,6-12,15-16H,5,13-14H2/b6-4+
InChIKeyYEZNJDNUPXABOO-GQCTYLIASA-N
MW305.38 g/mol
LogP3.96
Rot. Bonds7

About 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole

1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole (PubChem CID 72703280) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole
PubChem CID72703280
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCn1cncn1
InChIInChI=1S/C19H19N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-4,6-12,15-16H,5,13-14H2/b6-4+
InChIKeyYEZNJDNUPXABOO-GQCTYLIASA-N
XLogP3.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole (CID 72703280) is 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole is C(=C/c1ccc(OCc2ccccc2)cc1)\CCn1cncn1.
What is the InChIKey of 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole?
The InChIKey is YEZNJDNUPXABOO-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-4,6-12,15-16H,5,13-14H2/b6-4+.
What are the key properties of 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole?
1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole has a molecular weight of 305.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]-1,2,4-triazole is sourced from PubChem (CID 72703280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).