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

C16H22N4 — CID 106780078

IUPAC5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)Cn1ncnc1Cc1cccc2c1CCNC2
InChIInChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)8-13-4-3-5-14-9-17-7-6-15(13)14/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyWERQUHSPVWSZDD-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.17
Rot. Bonds4

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

5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 106780078) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID106780078
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)Cn1ncnc1Cc1cccc2c1CCNC2
InChIInChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)8-13-4-3-5-14-9-17-7-6-15(13)14/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyWERQUHSPVWSZDD-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106780240
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 106780063
4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106780076
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343
5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104234
N,N-dimethyl-N'-(2-methylpropyl)-N'-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)ethane-1,2-diamine
CID 104557446
5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20825799
5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 106780222
5-[2-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 118428911
5-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106778058
5-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline;N-methylmethanamine
CID 143839474
5-[(3,4-dimethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106778084

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 106780078) is 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is CC(C)Cn1ncnc1Cc1cccc2c1CCNC2.
What is the InChIKey of 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WERQUHSPVWSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12(2)10-20-16(18-11-19-20)8-13-4-3-5-14-9-17-7-6-15(13)14/h3-5,11-12,17H,6-10H2,1-2H3.
What are the key properties of 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
5-[[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 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 106780078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).