(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

C14H17N5O — CID 114523399

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CCc3cccc(N)c3C2)n[nH]1
InChIInChI=1S/C14H17N5O/c1-2-12-16-13(18-17-12)14(20)19-7-6-9-4-3-5-11(15)10(9)8-19/h3-5H,2,6-8,15H2,1H3,(H,16,17,18)
InChIKeyUSYQCNIIMKQMGX-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.15
Rot. Bonds2

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 114523399) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID114523399
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CCc3cccc(N)c3C2)n[nH]1
InChIInChI=1S/C14H17N5O/c1-2-12-16-13(18-17-12)14(20)19-7-6-9-4-3-5-11(15)10(9)8-19/h3-5H,2,6-8,15H2,1H3,(H,16,17,18)
InChIKeyUSYQCNIIMKQMGX-UHFFFAOYSA-N
XLogP1.15
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone with MolForge

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Related Compounds

ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216
4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one
CID 114522938
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 114460667

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (CID 114523399) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is CCc1nc(C(=O)N2CCc3cccc(N)c3C2)n[nH]1.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is USYQCNIIMKQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-2-12-16-13(18-17-12)14(20)19-7-6-9-4-3-5-11(15)10(9)8-19/h3-5H,2,6-8,15H2,1H3,(H,16,17,18).
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 114523399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).