5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen

C11H17N3 — CID 143106810

IUPAC5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen
SMILESC=C/C(=C\C=C/C)c1n[nH]c(CC)n1.[H][H]
InChIInChI=1S/C11H15N3.H2/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11;/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14);1H/b7-4-,9-8+;
InChIKeyIAHZEBNGIJYHHZ-HJOQNNTHSA-N
MW191.28 g/mol
LogP2.76
Rot. Bonds4

About 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen

5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen (PubChem CID 143106810) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen.

Molecular Properties

Compound Name5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen
PubChem CID143106810
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen
SMILESC=C/C(=C\C=C/C)c1n[nH]c(CC)n1.[H][H]
InChIInChI=1S/C11H15N3.H2/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11;/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14);1H/b7-4-,9-8+;
InChIKeyIAHZEBNGIJYHHZ-HJOQNNTHSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753
3-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]furo[3,2-b]pyridine
CID 144953340
2-ethyl-4,5-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole
CID 155245671
(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874758
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
CID 143468750
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
CID 142815100
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 145073918
ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane
CID 142030736
2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
CID 144645865

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen?
The IUPAC name of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen (CID 143106810) is 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen.
What is the SMILES notation for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen?
The canonical SMILES for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen is C=C/C(=C\C=C/C)c1n[nH]c(CC)n1.[H][H].
What is the InChIKey of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen?
The InChIKey is IAHZEBNGIJYHHZ-HJOQNNTHSA-N. The full InChI is InChI=1S/C11H15N3.H2/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11;/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14);1H/b7-4-,9-8+;.
What are the key properties of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen?
5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen has a molecular weight of 191.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen is sourced from PubChem (CID 143106810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).