3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole

C25H21N3 — CID 138665431

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)c1nnc(-c2ccccc2)n1-c1cccc2ccccc12
InChIInChI=1S/C25H21N3/c1-3-11-20(12-4-2)24-26-27-25(21-14-6-5-7-15-21)28(24)23-18-10-16-19-13-8-9-17-22(19)23/h3-18H,1H2,2H3/b12-4-,20-11+
InChIKeySEHNZYIWGJWYMZ-HDTOOCABSA-N
MW363.46 g/mol
LogP6.23
Rot. Bonds5

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole (PubChem CID 138665431) has the molecular formula C25H21N3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
PubChem CID138665431
Molecular FormulaC25H21N3
Molecular Weight363.46 g/mol
Exact Mass363.17
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)c1nnc(-c2ccccc2)n1-c1cccc2ccccc12
InChIInChI=1S/C25H21N3/c1-3-11-20(12-4-2)24-26-27-25(21-14-6-5-7-15-21)28(24)23-18-10-16-19-13-8-9-17-22(19)23/h3-18H,1H2,2H3/b12-4-,20-11+
InChIKeySEHNZYIWGJWYMZ-HDTOOCABSA-N
XLogP6.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724
3-methyl-4-naphthalen-1-yl-5-naphthalen-2-yl-1,2,4-triazole
CID 58240216
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384885
3,5-dimethyl-4-naphthalen-1-yl-1,2,4-triazole
CID 91542919
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
3-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 58518663
13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
CID 166956957
4-(3-methylnaphthalen-1-yl)-3,5-diphenyl-1,2,4-triazole
CID 144738826
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine
CID 143300997
2-hepta-1,3,5-trien-4-yl-5-(5-methylnaphthalen-1-yl)pyridine
CID 123280438

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole (CID 138665431) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole is C=C/C=C(\C=C/C)c1nnc(-c2ccccc2)n1-c1cccc2ccccc12.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The InChIKey is SEHNZYIWGJWYMZ-HDTOOCABSA-N. The full InChI is InChI=1S/C25H21N3/c1-3-11-20(12-4-2)24-26-27-25(21-14-6-5-7-15-21)28(24)23-18-10-16-19-13-8-9-17-22(19)23/h3-18H,1H2,2H3/b12-4-,20-11+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole has a molecular weight of 363.46 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 138665431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).