4-hept-6-enyl-2H-triazole

C9H15N3 — CID 69116827

IUPAC4-hept-6-enyl-2H-triazole
SMILESC=CCCCCCc1cn[nH]n1
InChIInChI=1S/C9H15N3/c1-2-3-4-5-6-7-9-8-10-12-11-9/h2,8H,1,3-7H2,(H,10,11,12)
InChIKeyTVGCTAHBARPWFW-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.09
Rot. Bonds6

About 4-hept-6-enyl-2H-triazole

4-hept-6-enyl-2H-triazole (PubChem CID 69116827) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-hept-6-enyl-2H-triazole.

Molecular Properties

Compound Name4-hept-6-enyl-2H-triazole
PubChem CID69116827
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name4-hept-6-enyl-2H-triazole
SMILESC=CCCCCCc1cn[nH]n1
InChIInChI=1S/C9H15N3/c1-2-3-4-5-6-7-9-8-10-12-11-9/h2,8H,1,3-7H2,(H,10,11,12)
InChIKeyTVGCTAHBARPWFW-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hept-6-enyl-2H-triazole?
The IUPAC name of 4-hept-6-enyl-2H-triazole (CID 69116827) is 4-hept-6-enyl-2H-triazole.
What is the SMILES notation for 4-hept-6-enyl-2H-triazole?
The canonical SMILES for 4-hept-6-enyl-2H-triazole is C=CCCCCCc1cn[nH]n1.
What is the InChIKey of 4-hept-6-enyl-2H-triazole?
The InChIKey is TVGCTAHBARPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-3-4-5-6-7-9-8-10-12-11-9/h2,8H,1,3-7H2,(H,10,11,12).
What are the key properties of 4-hept-6-enyl-2H-triazole?
4-hept-6-enyl-2H-triazole has a molecular weight of 165.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-enyl-2H-triazole is sourced from PubChem (CID 69116827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).