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

C9H11N3 — CID 144523473

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1ncn[nH]1
InChIInChI=1S/C9H11N3/c1-3-5-6-8(4-2)9-10-7-11-12-9/h3-7H,2H2,1H3,(H,10,11,12)/b5-3-,8-6+
InChIKeyVYTVVRHHMDZQNN-CUKJDEOPSA-N
MW161.21 g/mol
LogP1.95
Rot. Bonds3

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

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (PubChem CID 144523473) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
PubChem CID144523473
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1ncn[nH]1
InChIInChI=1S/C9H11N3/c1-3-5-6-8(4-2)9-10-7-11-12-9/h3-7H,2H2,1H3,(H,10,11,12)/b5-3-,8-6+
InChIKeyVYTVVRHHMDZQNN-CUKJDEOPSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.95
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

3-Allyl-1,2,4-triazole
CID 54043543
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-prop-1-enyl-1H-1,2,4-triazole
CID 67571821
5-cyclohexa-2,4-dien-1-yl-1H-1,2,4-triazole
CID 69763244
5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 87792768
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (CID 144523473) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 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.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The InChIKey is VYTVVRHHMDZQNN-CUKJDEOPSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-6-8(4-2)9-10-7-11-12-9/h3-7H,2H2,1H3,(H,10,11,12)/b5-3-,8-6+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 144523473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).