1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole

C12H19N3O — CID 123787959

IUPAC1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole
SMILESC=CC=C(C)C(C)(Cn1cncn1)OCC
InChIInChI=1S/C12H19N3O/c1-5-7-11(3)12(4,16-6-2)8-15-10-13-9-14-15/h5,7,9-10H,1,6,8H2,2-4H3
InChIKeyGHNGFZVZXCLRMA-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.21
Rot. Bonds6

About 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole

1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole (PubChem CID 123787959) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole
PubChem CID123787959
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole
SMILESC=CC=C(C)C(C)(Cn1cncn1)OCC
InChIInChI=1S/C12H19N3O/c1-5-7-11(3)12(4,16-6-2)8-15-10-13-9-14-15/h5,7,9-10H,1,6,8H2,2-4H3
InChIKeyGHNGFZVZXCLRMA-UHFFFAOYSA-N
XLogP2.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
CID 171983612
4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
CID 67695211
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
CID 143148586
ethyl 2-amino-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propanoate
CID 63921669
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
CID 23574302
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 172975126

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole?
The IUPAC name of 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole (CID 123787959) is 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole is C=CC=C(C)C(C)(Cn1cncn1)OCC.
What is the InChIKey of 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole?
The InChIKey is GHNGFZVZXCLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-5-7-11(3)12(4,16-6-2)8-15-10-13-9-14-15/h5,7,9-10H,1,6,8H2,2-4H3.
What are the key properties of 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole?
1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole has a molecular weight of 221.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole is sourced from PubChem (CID 123787959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).