1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole

C12H19N3 — CID 19745068

IUPAC1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole
SMILESC=CCCCC(CC=C)Cn1cncn1
InChIInChI=1S/C12H19N3/c1-3-5-6-8-12(7-4-2)9-15-11-13-10-14-15/h3-4,10-12H,1-2,5-9H2
InChIKeyNQCJCMPQBOXFJS-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole

1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole (PubChem CID 19745068) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole
PubChem CID19745068
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole
SMILESC=CCCCC(CC=C)Cn1cncn1
InChIInChI=1S/C12H19N3/c1-3-5-6-8-12(7-4-2)9-15-11-13-10-14-15/h3-4,10-12H,1-2,5-9H2
InChIKeyNQCJCMPQBOXFJS-UHFFFAOYSA-N
XLogP2.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylhexyl)-1,2,4-triazole
CID 63811004
1-(2-Ethylbut-3-enyl)-1,2,4-triazole
CID 140994090
1-Hept-6-enyl-1,2,4-triazole
CID 107010196
3-Bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole
CID 167915422

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole?
The IUPAC name of 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole (CID 19745068) is 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole is C=CCCCC(CC=C)Cn1cncn1.
What is the InChIKey of 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole?
The InChIKey is NQCJCMPQBOXFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-5-6-8-12(7-4-2)9-15-11-13-10-14-15/h3-4,10-12H,1-2,5-9H2.
What are the key properties of 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole?
1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole has a molecular weight of 205.31 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylhept-6-enyl)-1,2,4-triazole is sourced from PubChem (CID 19745068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).