1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

C14H15N3O — CID 58580481

IUPAC1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H15N3O/c18-14(8-17-10-15-9-16-17)13-6-5-11-3-1-2-4-12(11)7-13/h5-7,9-10H,1-4,8H2
InChIKeyPENXRHQKAUXSCS-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.04
Rot. Bonds3

About 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 58580481) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID58580481
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H15N3O/c18-14(8-17-10-15-9-16-17)13-6-5-11-3-1-2-4-12(11)7-13/h5-7,9-10H,1-4,8H2
InChIKeyPENXRHQKAUXSCS-UHFFFAOYSA-N
XLogP2.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 58580481) is 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is PENXRHQKAUXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c18-14(8-17-10-15-9-16-17)13-6-5-11-3-1-2-4-12(11)7-13/h5-7,9-10H,1-4,8H2.
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 241.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 58580481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).