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

C15H20N4 — CID 106780240

IUPAC5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCn1ncnc1Cc1cccc2c1CCNC2
InChIInChI=1S/C15H20N4/c1-2-8-19-15(17-11-18-19)9-12-4-3-5-13-10-16-7-6-14(12)13/h3-5,11,16H,2,6-10H2,1H3
InChIKeyREYPRFALFXJIQZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.92
Rot. Bonds4

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

5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 106780240) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID106780240
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCn1ncnc1Cc1cccc2c1CCNC2
InChIInChI=1S/C15H20N4/c1-2-8-19-15(17-11-18-19)9-12-4-3-5-13-10-16-7-6-14(12)13/h3-5,11,16H,2,6-10H2,1H3
InChIKeyREYPRFALFXJIQZ-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11608337, Example 25
CID 132085760
N-[2-(2-methylphenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 45830150
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 53499041
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53504713
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 56709969
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboxamide
CID 71867641
6-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 84588710
6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 118740676
4-(3-phenyl-4H-1,2,4-triazol-4-yl)piperidine
CID 13375843
1-benzyl-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 3627421
4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 86820447
3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 86820602

Frequently Asked Questions

What is the IUPAC name of 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 106780240) is 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is CCCn1ncnc1Cc1cccc2c1CCNC2.
What is the InChIKey of 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is REYPRFALFXJIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-2-8-19-15(17-11-18-19)9-12-4-3-5-13-10-16-7-6-14(12)13/h3-5,11,16H,2,6-10H2,1H3.
What are the key properties of 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 256.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 106780240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).