5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole

C11H15N3 — CID 66886607

IUPAC5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1C1=CCCC=C1
InChIInChI=1S/C11H15N3/c1-9(2)14-11(12-8-13-14)10-6-4-3-5-7-10/h4,6-9H,3,5H2,1-2H3
InChIKeyJMKHRBZKPKWEDW-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.59
Rot. Bonds2

About 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole

5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole (PubChem CID 66886607) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
PubChem CID66886607
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1C1=CCCC=C1
InChIInChI=1S/C11H15N3/c1-9(2)14-11(12-8-13-14)10-6-4-3-5-7-10/h4,6-9H,3,5H2,1-2H3
InChIKeyJMKHRBZKPKWEDW-UHFFFAOYSA-N
XLogP2.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole (CID 66886607) is 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1C1=CCCC=C1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole?
The InChIKey is JMKHRBZKPKWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-9(2)14-11(12-8-13-14)10-6-4-3-5-7-10/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole?
5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole has a molecular weight of 189.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66886607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).