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

C16H20N4 — CID 104559526

IUPAC5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(-c3n[nH]c(C4CCCC4)n3)c1)CCNC2
InChIInChI=1S/C16H20N4/c1-2-5-11(4-1)15-18-16(20-19-15)14-7-3-6-12-10-17-9-8-13(12)14/h3,6-7,11,17H,1-2,4-5,8-10H2,(H,18,19,20)
InChIKeyRHIFWNONRIWJNZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.78
Rot. Bonds2

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

5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104559526) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID104559526
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(-c3n[nH]c(C4CCCC4)n3)c1)CCNC2
InChIInChI=1S/C16H20N4/c1-2-5-11(4-1)15-18-16(20-19-15)14-7-3-6-12-10-17-9-8-13(12)14/h3,6-7,11,17H,1-2,4-5,8-10H2,(H,18,19,20)
InChIKeyRHIFWNONRIWJNZ-UHFFFAOYSA-N
XLogP2.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
CID 61336403
5-(2-cyclobutylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 114606074
3-(2-bromo-3-methylphenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 107982954
8-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876053
3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
CID 107954589
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876052
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 104615347
2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline
CID 86820110
5-cyclopropyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-3-carboxamide
CID 80547841
5-cyclohexyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole
CID 61337352
5-cyclohexyl-3-(2,6-dichlorophenyl)-1H-1,2,4-triazole
CID 55221848
3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559129

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 104559526) is 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(-c3n[nH]c(C4CCCC4)n3)c1)CCNC2.
What is the InChIKey of 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RHIFWNONRIWJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-5-11(4-1)15-18-16(20-19-15)14-7-3-6-12-10-17-9-8-13(12)14/h3,6-7,11,17H,1-2,4-5,8-10H2,(H,18,19,20).
What are the key properties of 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 268.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104559526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).