4-ethyl-3-heptan-4-yl-1,2,4-triazole

C11H21N3 — CID 82995973

IUPAC4-ethyl-3-heptan-4-yl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1CC
InChIInChI=1S/C11H21N3/c1-4-7-10(8-5-2)11-13-12-9-14(11)6-3/h9-10H,4-8H2,1-3H3
InChIKeyOWLQVOQVLQRRPH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.98
Rot. Bonds6

About 4-ethyl-3-heptan-4-yl-1,2,4-triazole

4-ethyl-3-heptan-4-yl-1,2,4-triazole (PubChem CID 82995973) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-ethyl-3-heptan-4-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-heptan-4-yl-1,2,4-triazole
PubChem CID82995973
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-ethyl-3-heptan-4-yl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1CC
InChIInChI=1S/C11H21N3/c1-4-7-10(8-5-2)11-13-12-9-14(11)6-3/h9-10H,4-8H2,1-3H3
InChIKeyOWLQVOQVLQRRPH-UHFFFAOYSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-heptan-4-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-heptan-4-yl-1,2,4-triazole (CID 82995973) is 4-ethyl-3-heptan-4-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-heptan-4-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-heptan-4-yl-1,2,4-triazole is CCCC(CCC)c1nncn1CC.
What is the InChIKey of 4-ethyl-3-heptan-4-yl-1,2,4-triazole?
The InChIKey is OWLQVOQVLQRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-4-7-10(8-5-2)11-13-12-9-14(11)6-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-ethyl-3-heptan-4-yl-1,2,4-triazole?
4-ethyl-3-heptan-4-yl-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-heptan-4-yl-1,2,4-triazole is sourced from PubChem (CID 82995973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).