5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline

C14H18N4O — CID 104559539

IUPAC5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCn1cnnc1-c1cccc2c1CCNC2
InChIInChI=1S/C14H18N4O/c1-19-8-7-18-10-16-17-14(18)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3
InChIKeyXRMFZEZWJQFNGX-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.24
Rot. Bonds4

About 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline

5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104559539) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID104559539
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCn1cnnc1-c1cccc2c1CCNC2
InChIInChI=1S/C14H18N4O/c1-19-8-7-18-10-16-17-14(18)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3
InChIKeyXRMFZEZWJQFNGX-UHFFFAOYSA-N
XLogP1.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,2,4-triazole
CID 113300999
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812983
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyridine
CID 103123713
5-(4-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
CID 62694495
N-(2-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
CID 56861779
3-(2,5-difluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301014
3-(5-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301025
3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
CID 55108013
3-(2-fluoro-6-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393517
4-(2-methoxyethyl)-3-(3-methylimidazol-4-yl)-1,2,4-triazole
CID 103512409
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
CID 63112611
5-(1,5-dimethylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104557786

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline (CID 104559539) is 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline is COCCn1cnnc1-c1cccc2c1CCNC2.
What is the InChIKey of 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XRMFZEZWJQFNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-19-8-7-18-10-16-17-14(18)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3.
What are the key properties of 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 258.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104559539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).