3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one

C15H15N3O — CID 107382881

IUPAC3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2cnnn2-c2ccccc2)CCCC1
InChIInChI=1S/C15H15N3O/c19-14-9-5-4-6-12(10-14)15-11-16-17-18(15)13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2
InChIKeyBRDRYKXCXNWXOO-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.79
Rot. Bonds2

About 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one

3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one (PubChem CID 107382881) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one
PubChem CID107382881
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2cnnn2-c2ccccc2)CCCC1
InChIInChI=1S/C15H15N3O/c19-14-9-5-4-6-12(10-14)15-11-16-17-18(15)13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2
InChIKeyBRDRYKXCXNWXOO-UHFFFAOYSA-N
XLogP2.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(3-phenyltriazol-4-yl)-2,3-dihydro-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one (CID 107382881) is 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one is O=C1C=C(c2cnnn2-c2ccccc2)CCCC1.
What is the InChIKey of 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one?
The InChIKey is BRDRYKXCXNWXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c19-14-9-5-4-6-12(10-14)15-11-16-17-18(15)13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2.
What are the key properties of 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one?
3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one has a molecular weight of 253.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyltriazol-4-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).