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

C10H13N3O — CID 126985565

IUPAC3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one
SMILESCn1cc(C2=CC(=O)CCCC2)nn1
InChIInChI=1S/C10H13N3O/c1-13-7-10(11-12-13)8-4-2-3-5-9(14)6-8/h6-7H,2-5H2,1H3
InChIKeyGTLAUGBWXHPQHG-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.34
Rot. Bonds1

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

3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one (PubChem CID 126985565) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one
PubChem CID126985565
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one
SMILESCn1cc(C2=CC(=O)CCCC2)nn1
InChIInChI=1S/C10H13N3O/c1-13-7-10(11-12-13)8-4-2-3-5-9(14)6-8/h6-7H,2-5H2,1H3
InChIKeyGTLAUGBWXHPQHG-UHFFFAOYSA-N
XLogP1.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one (CID 126985565) is 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one is Cn1cc(C2=CC(=O)CCCC2)nn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one?
The InChIKey is GTLAUGBWXHPQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-13-7-10(11-12-13)8-4-2-3-5-9(14)6-8/h6-7H,2-5H2,1H3.
What are the key properties of 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one?
3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 126985565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).