[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H16ClN5O — CID 50929198

IUPAC[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClN5O/c19-14-5-7-15(8-6-14)20-17-16(21-23-22-17)18(25)24-10-9-12-3-1-2-4-13(12)11-24/h1-8H,9-11H2,(H2,20,21,22,23)
InChIKeyUXSWAXWQDABCPQ-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.40
Rot. Bonds3

About [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 50929198) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID50929198
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClN5O/c19-14-5-7-15(8-6-14)20-17-16(21-23-22-17)18(25)24-10-9-12-3-1-2-4-13(12)11-24/h1-8H,9-11H2,(H2,20,21,22,23)
InChIKeyUXSWAXWQDABCPQ-UHFFFAOYSA-N
XLogP3.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carboxamide
CID 42601276
[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109192017
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088661
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
(3-chloro-6-hydrazinyl-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62248839
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
CID 110371073
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 50929198) is [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1n[nH]nc1Nc1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UXSWAXWQDABCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c19-14-5-7-15(8-6-14)20-17-16(21-23-22-17)18(25)24-10-9-12-3-1-2-4-13(12)11-24/h1-8H,9-11H2,(H2,20,21,22,23).
What are the key properties of [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 353.81 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 50929198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).