3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C23H25N3 — CID 23238476

IUPAC3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC(\Cc1ccccc1)=C(/c1ccccc1)n1nnc2c1CCCCCC2
InChIInChI=1S/C23H25N3/c1-2-10-16-23-21(15-9-1)24-25-26(23)22(20-13-7-4-8-14-20)18-17-19-11-5-3-6-12-19/h3-8,11-14,18H,1-2,9-10,15-17H2/b22-18-
InChIKeyYVHFQANOSNGWTO-PYCFMQQDSA-N
MW343.47 g/mol
LogP5.07
Rot. Bonds4

About 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 23238476) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID23238476
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC(\Cc1ccccc1)=C(/c1ccccc1)n1nnc2c1CCCCCC2
InChIInChI=1S/C23H25N3/c1-2-10-16-23-21(15-9-1)24-25-26(23)22(20-13-7-4-8-14-20)18-17-19-11-5-3-6-12-19/h3-8,11-14,18H,1-2,9-10,15-17H2/b22-18-
InChIKeyYVHFQANOSNGWTO-PYCFMQQDSA-N
XLogP5.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole with MolForge

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Related Compounds

3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
CID 82222640
[(Z)-1-fluoro-3-phenylprop-1-enyl]benzene
CID 15892618
N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide
CID 130008635
3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 138975858
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 160943184
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 165027699
(1Z,3E)-3,5-diphenylpenta-1,3-dien-1-amine
CID 145186823
[(Z)-2,4-diphenylbut-2-enyl]-trimethylphosphanium
CID 177487791
[(E)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]benzene
CID 175788852

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 23238476) is 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is C(\Cc1ccccc1)=C(/c1ccccc1)n1nnc2c1CCCCCC2.
What is the InChIKey of 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is YVHFQANOSNGWTO-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H25N3/c1-2-10-16-23-21(15-9-1)24-25-26(23)22(20-13-7-4-8-14-20)18-17-19-11-5-3-6-12-19/h3-8,11-14,18H,1-2,9-10,15-17H2/b22-18-.
What are the key properties of 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 343.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 23238476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).