3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one

C11H15N3O — CID 130529996

IUPAC3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one
SMILESCCn1ncnc1C1=CC(=O)CCCC1
InChIInChI=1S/C11H15N3O/c1-2-14-11(12-8-13-14)9-5-3-4-6-10(15)7-9/h7-8H,2-6H2,1H3
InChIKeyGPCKVKWCQHSIFS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.82
Rot. Bonds2

About 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one

3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one (PubChem CID 130529996) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one
PubChem CID130529996
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one
SMILESCCn1ncnc1C1=CC(=O)CCCC1
InChIInChI=1S/C11H15N3O/c1-2-14-11(12-8-13-14)9-5-3-4-6-10(15)7-9/h7-8H,2-6H2,1H3
InChIKeyGPCKVKWCQHSIFS-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one (CID 130529996) is 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one is CCn1ncnc1C1=CC(=O)CCCC1.
What is the InChIKey of 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one?
The InChIKey is GPCKVKWCQHSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-2-14-11(12-8-13-14)9-5-3-4-6-10(15)7-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one?
3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 130529996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).