4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole

C28H39N3 — CID 174066094

IUPAC4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole
SMILESCC/C=C\C=C/CCc1nnc(CC/C=C\[C@H]2CC2C)n1C1/C=C\C=C\C=C/CCC1
InChIInChI=1S/C28H39N3/c1-3-4-5-6-12-15-21-27-29-30-28(22-17-16-18-25-23-24(25)2)31(27)26-19-13-10-8-7-9-11-14-20-26/h4-10,12-13,16,18-19,24-26H,3,11,14-15,17,20-23H2,1-2H3/b5-4-,9-7-,10-8+,12-6-,18-16-,19-13-/t24?,25-,26?/m0/s1
InChIKeyOXZFAUBKTOIJKT-WIUOGEAZSA-N
MW417.64 g/mol
LogP7.27
Rot. Bonds10

About 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole

4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole (PubChem CID 174066094) has the molecular formula C28H39N3 and a molecular weight of 417.64 g/mol. Its IUPAC name is 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole
PubChem CID174066094
Molecular FormulaC28H39N3
Molecular Weight417.64 g/mol
Exact Mass417.31
IUPAC Name4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole
SMILESCC/C=C\C=C/CCc1nnc(CC/C=C\[C@H]2CC2C)n1C1/C=C\C=C\C=C/CCC1
InChIInChI=1S/C28H39N3/c1-3-4-5-6-12-15-21-27-29-30-28(22-17-16-18-25-23-24(25)2)31(27)26-19-13-10-8-7-9-11-14-20-26/h4-10,12-13,16,18-19,24-26H,3,11,14-15,17,20-23H2,1-2H3/b5-4-,9-7-,10-8+,12-6-,18-16-,19-13-/t24?,25-,26?/m0/s1
InChIKeyOXZFAUBKTOIJKT-WIUOGEAZSA-N
XLogP7.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole with MolForge

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Related Compounds

(5Z,7Z)-N-[(Z)-2-[5-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1,1,1-trifluoropent-2-en-3-yl]-N,3-dimethyl-4-methylidenenona-5,7-dien-1-amine
CID 144891518
3-[1-(4-Chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
CID 70639092
4,5,7-Triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene
CID 90700791
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
CID 166073404
3-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 178635577
4-(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclopent-2-en-1-amine
CID 79211217
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830
3-But-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole
CID 144615109
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 166073405

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole?
The IUPAC name of 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole (CID 174066094) is 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole?
The canonical SMILES for 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole is CC/C=C\C=C/CCc1nnc(CC/C=C\[C@H]2CC2C)n1C1/C=C\C=C\C=C/CCC1.
What is the InChIKey of 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole?
The InChIKey is OXZFAUBKTOIJKT-WIUOGEAZSA-N. The full InChI is InChI=1S/C28H39N3/c1-3-4-5-6-12-15-21-27-29-30-28(22-17-16-18-25-23-24(25)2)31(27)26-19-13-10-8-7-9-11-14-20-26/h4-10,12-13,16,18-19,24-26H,3,11,14-15,17,20-23H2,1-2H3/b5-4-,9-7-,10-8+,12-6-,18-16-,19-13-/t24?,25-,26?/m0/s1.
What are the key properties of 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole?
4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole has a molecular weight of 417.64 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole is sourced from PubChem (CID 174066094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).