3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole

C11H17N3 — CID 146515129

IUPAC3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole
SMILESC=CC/C(=C/C)c1nncn1C(C)C
InChIInChI=1S/C11H17N3/c1-5-7-10(6-2)11-13-12-8-14(11)9(3)4/h5-6,8-9H,1,7H2,2-4H3/b10-6-
InChIKeyUFTLFNBERYMCLZ-POHAHGRESA-N
MW191.28 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole

3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 146515129) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole
PubChem CID146515129
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole
SMILESC=CC/C(=C/C)c1nncn1C(C)C
InChIInChI=1S/C11H17N3/c1-5-7-10(6-2)11-13-12-8-14(11)9(3)4/h5-6,8-9H,1,7H2,2-4H3/b10-6-
InChIKeyUFTLFNBERYMCLZ-POHAHGRESA-N
XLogP2.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole (CID 146515129) is 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole is C=CC/C(=C/C)c1nncn1C(C)C.
What is the InChIKey of 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is UFTLFNBERYMCLZ-POHAHGRESA-N. The full InChI is InChI=1S/C11H17N3/c1-5-7-10(6-2)11-13-12-8-14(11)9(3)4/h5-6,8-9H,1,7H2,2-4H3/b10-6-.
What are the key properties of 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole?
3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 146515129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).