1-cyclohexa-1,5-dien-1-yltriazole

C8H9N3 — CID 175248271

IUPAC1-cyclohexa-1,5-dien-1-yltriazole
SMILESC1=CC(n2ccnn2)=CCC1
InChIInChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-6-9-10-11/h2,4-7H,1,3H2
InChIKeyBOUPVPONXBFZGB-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.47
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yltriazole

1-cyclohexa-1,5-dien-1-yltriazole (PubChem CID 175248271) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yltriazole.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yltriazole
PubChem CID175248271
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-cyclohexa-1,5-dien-1-yltriazole
SMILESC1=CC(n2ccnn2)=CCC1
InChIInChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-6-9-10-11/h2,4-7H,1,3H2
InChIKeyBOUPVPONXBFZGB-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yltriazole?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yltriazole (CID 175248271) is 1-cyclohexa-1,5-dien-1-yltriazole.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yltriazole?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yltriazole is C1=CC(n2ccnn2)=CCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yltriazole?
The InChIKey is BOUPVPONXBFZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-6-9-10-11/h2,4-7H,1,3H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yltriazole?
1-cyclohexa-1,5-dien-1-yltriazole has a molecular weight of 147.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yltriazole is sourced from PubChem (CID 175248271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).