3-ethyl-5-heptyl-1,2-dihydrotriazole

C11H23N3 — CID 70230438

IUPAC3-ethyl-5-heptyl-1,2-dihydrotriazole
SMILESCCCCCCCC1=CN(CC)NN1
InChIInChI=1S/C11H23N3/c1-3-5-6-7-8-9-11-10-14(4-2)13-12-11/h10,12-13H,3-9H2,1-2H3
InChIKeyXSELTTGHSOVQKN-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.53
Rot. Bonds7

About 3-ethyl-5-heptyl-1,2-dihydrotriazole

3-ethyl-5-heptyl-1,2-dihydrotriazole (PubChem CID 70230438) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 3-ethyl-5-heptyl-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-ethyl-5-heptyl-1,2-dihydrotriazole
PubChem CID70230438
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name3-ethyl-5-heptyl-1,2-dihydrotriazole
SMILESCCCCCCCC1=CN(CC)NN1
InChIInChI=1S/C11H23N3/c1-3-5-6-7-8-9-11-10-14(4-2)13-12-11/h10,12-13H,3-9H2,1-2H3
InChIKeyXSELTTGHSOVQKN-UHFFFAOYSA-N
XLogP2.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-heptyl-1,2-dihydrotriazole?
The IUPAC name of 3-ethyl-5-heptyl-1,2-dihydrotriazole (CID 70230438) is 3-ethyl-5-heptyl-1,2-dihydrotriazole.
What is the SMILES notation for 3-ethyl-5-heptyl-1,2-dihydrotriazole?
The canonical SMILES for 3-ethyl-5-heptyl-1,2-dihydrotriazole is CCCCCCCC1=CN(CC)NN1.
What is the InChIKey of 3-ethyl-5-heptyl-1,2-dihydrotriazole?
The InChIKey is XSELTTGHSOVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-3-5-6-7-8-9-11-10-14(4-2)13-12-11/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-5-heptyl-1,2-dihydrotriazole?
3-ethyl-5-heptyl-1,2-dihydrotriazole has a molecular weight of 197.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-heptyl-1,2-dihydrotriazole is sourced from PubChem (CID 70230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).