4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

C14H18N4 — CID 65263211

IUPAC4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1n[nH]c(C2CNCc3ccccc32)n1
InChIInChI=1S/C14H18N4/c1-9(2)13-16-14(18-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyFLBZHRMWJJQBHG-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 65263211) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID65263211
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1n[nH]c(C2CNCc3ccccc32)n1
InChIInChI=1S/C14H18N4/c1-9(2)13-16-14(18-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyFLBZHRMWJJQBHG-UHFFFAOYSA-N
XLogP2.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
CID 79613471
4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
CID 114401935
4-(3H-imidazo[4,5-c]pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 65263152
4-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 65262951
4-(1H-indazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 68996719
5-cyclopropyl-3-propan-2-yl-1H-1,2,4-triazole
CID 61337311
4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 81448504
5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
CID 65263305
8-(1,2,3,4-tetrahydroisoquinolin-4-yl)-7H-purin-6-amine
CID 114607890
2-(1,2,3,4-tetrahydroisoquinolin-4-yl)quinolin-3-ol
CID 69001123
4-(1,4-dimethylpyrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
CID 112742399
(4R)-4-(1H-indol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129383682

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline (CID 65263211) is 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline is CC(C)c1n[nH]c(C2CNCc3ccccc32)n1.
What is the InChIKey of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FLBZHRMWJJQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-9(2)13-16-14(18-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 242.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 65263211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).