4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C16H22N4 — CID 106780076

IUPAC4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)Cn1ncnc1CC1CNCc2ccccc21
InChIInChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)7-14-9-17-8-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3
InChIKeyGGGFSELKZIRSRW-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.36
Rot. Bonds4

About 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 106780076) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID106780076
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)Cn1ncnc1CC1CNCc2ccccc21
InChIInChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)7-14-9-17-8-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3
InChIKeyGGGFSELKZIRSRW-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 106780070
4-[(2-methylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505002
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106780078
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262511
4-[(4-ethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505031
4-[(2-propan-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504939
4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104292
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 66395271
4-[4-(2-methylpropyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 63938599
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 105108225
4-(3-methoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 104505044

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 106780076) is 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is CC(C)Cn1ncnc1CC1CNCc2ccccc21.
What is the InChIKey of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GGGFSELKZIRSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)7-14-9-17-8-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3.
What are the key properties of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 270.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 106780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).