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

C11H17N3 — CID 144523472

IUPACethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1ncn[nH]1.CC
InChIInChI=1S/C9H11N3.C2H6/c1-3-5-6-8(4-2)9-10-7-11-12-9;1-2/h3-7H,2H2,1H3,(H,10,11,12);1-2H3/b5-3-,8-6+;
InChIKeyUMFARUJZURAFKK-MQASBHRKSA-N
MW191.28 g/mol
LogP2.98
Rot. Bonds3

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

ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (PubChem CID 144523472) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
PubChem CID144523472
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Nameethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1ncn[nH]1.CC
InChIInChI=1S/C9H11N3.C2H6/c1-3-5-6-8(4-2)9-10-7-11-12-9;1-2/h3-7H,2H2,1H3,(H,10,11,12);1-2H3/b5-3-,8-6+;
InChIKeyUMFARUJZURAFKK-MQASBHRKSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.98
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-(Propen-2-yl)-1h-1,2,4-triazole
CID 68753131
5-hex-1-enyl-1H-1,2,4-triazole
CID 54111576
1,2,3,4,5-pentamethylbenzene-6-ide;5-(1H-1,2,4-triazol-5-yl)-2H-pyridin-2-ide;tungsten(2+)
CID 59252450
5-but-2-en-2-yl-1H-1,2,4-triazole
CID 91325798
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
N,N-dimethyl-5-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-3-amine
CID 123330850
N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine
CID 123450996
5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
CID 123560741
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
CID 123727216
5-[(3E)-4-methylhepta-1,3-dien-2-yl]-1H-1,2,4-triazole
CID 124005216

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (CID 144523472) is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole is C=C/C(=C\C=C/C)c1ncn[nH]1.CC.
What is the InChIKey of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The InChIKey is UMFARUJZURAFKK-MQASBHRKSA-N. The full InChI is InChI=1S/C9H11N3.C2H6/c1-3-5-6-8(4-2)9-10-7-11-12-9;1-2/h3-7H,2H2,1H3,(H,10,11,12);1-2H3/b5-3-,8-6+;.
What are the key properties of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 144523472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).