7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

C13H16N4 — CID 82512920

IUPAC7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1nncn1-c1ccc2c(c1)CNCC2
InChIInChI=1S/C13H16N4/c1-2-13-16-15-9-17(13)12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyQTYITWSKGBPXTJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.48
Rot. Bonds2

About 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 82512920) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID82512920
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1nncn1-c1ccc2c(c1)CNCC2
InChIInChI=1S/C13H16N4/c1-2-13-16-15-9-17(13)12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyQTYITWSKGBPXTJ-UHFFFAOYSA-N
XLogP1.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline (CID 82512920) is 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline is CCc1nncn1-c1ccc2c(c1)CNCC2.
What is the InChIKey of 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QTYITWSKGBPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-13-16-15-9-17(13)12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,9,14H,2,5-6,8H2,1H3.
What are the key properties of 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 228.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 82512920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).