4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

C14H15N5 — CID 134546336

IUPAC4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)n1cc(Cn2ccnc2)nn1
InChIInChI=1S/C14H15N5/c1-3-5-7-14(6-4-2)19-11-13(16-17-19)10-18-9-8-15-12-18/h3-9,11-12H,1-2,10H2/b7-5-,14-6+
InChIKeyJYCBOUNHQXWIJZ-CYMBIFCZSA-N
MW253.31 g/mol
LogP2.29
Rot. Bonds6

About 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (PubChem CID 134546336) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
PubChem CID134546336
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)n1cc(Cn2ccnc2)nn1
InChIInChI=1S/C14H15N5/c1-3-5-7-14(6-4-2)19-11-13(16-17-19)10-18-9-8-15-12-18/h3-9,11-12H,1-2,10H2/b7-5-,14-6+
InChIKeyJYCBOUNHQXWIJZ-CYMBIFCZSA-N
XLogP2.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 25183525
1-(2-Fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 59511060
1-(2-Fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
CID 71453181
1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
CID 71456706
1-methyl-4-[(2S)-1-[4-(1-propylimidazol-2-yl)triazol-1-yl]propan-2-yl]piperazine
CID 97130706
N-methyl-1-(1-methyltriazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
CID 126796372
4-[2-(4,5-Dimethylimidazol-1-yl)ethyl]-1-methyltriazole
CID 132320332
1-(2-methylpropyl)-N-[(3-methyltriazol-4-yl)methyl]imidazol-2-amine
CID 132375692
5H,10H-Diimidazo[1,5-a:1',5'-d]pyrazine
CID 57358786
3-[4-[(2-Nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine
CID 138968033
[1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]methanamine
CID 62053788
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-N-methylmethanamine
CID 66191725

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (CID 134546336) is 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is C=C/C=C\C(=C/C=C)n1cc(Cn2ccnc2)nn1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The InChIKey is JYCBOUNHQXWIJZ-CYMBIFCZSA-N. The full InChI is InChI=1S/C14H15N5/c1-3-5-7-14(6-4-2)19-11-13(16-17-19)10-18-9-8-15-12-18/h3-9,11-12H,1-2,10H2/b7-5-,14-6+.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole has a molecular weight of 253.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is sourced from PubChem (CID 134546336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).