5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole

C9H14IN3 — CID 169098136

IUPAC5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole
SMILESC=Cc1nc(CCCCC)nn1I
InChIInChI=1S/C9H14IN3/c1-3-5-6-7-8-11-9(4-2)13(10)12-8/h4H,2-3,5-7H2,1H3
InChIKeyQCARVXIVWIOYBU-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.85
Rot. Bonds5

About 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole

5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole (PubChem CID 169098136) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole
PubChem CID169098136
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole
SMILESC=Cc1nc(CCCCC)nn1I
InChIInChI=1S/C9H14IN3/c1-3-5-6-7-8-11-9(4-2)13(10)12-8/h4H,2-3,5-7H2,1H3
InChIKeyQCARVXIVWIOYBU-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(Z)-N-(3-ethenyl-5-methyl-1,2,4-triazol-4-yl)butan-2-imine
CID 143479693
N-(3-ethenyl-5-ethyl-1,2,4-triazol-4-yl)methanimine
CID 163874071
ethane;(Z)-N-(5-ethenyl-3-methyl-1,2,4-triazol-1-yl)butan-2-imine
CID 168262274
(Z)-N-(3-ethenyl-5-methyl-1,2,4-triazol-4-yl)butan-2-imine
CID 143479694
N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134603
(Z)-N-(5-ethenyl-3-methyl-1,2,4-triazol-1-yl)butan-2-imine
CID 168262275

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole?
The IUPAC name of 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole (CID 169098136) is 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole is C=Cc1nc(CCCCC)nn1I.
What is the InChIKey of 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole?
The InChIKey is QCARVXIVWIOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3/c1-3-5-6-7-8-11-9(4-2)13(10)12-8/h4H,2-3,5-7H2,1H3.
What are the key properties of 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole?
5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole has a molecular weight of 291.14 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-iodo-3-pentyl-1,2,4-triazole is sourced from PubChem (CID 169098136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).