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

C19H19N5O — CID 3235731

IUPAC[5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1
InChIInChI=1S/C19H19N5O/c1-13-5-4-8-16(11-13)24-18(20)17(21-22-24)19(25)23-10-9-14-6-2-3-7-15(14)12-23/h2-8,11H,9-10,12,20H2,1H3
InChIKeyKTSBFBRWICCOBD-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.36
Rot. Bonds2

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

[5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3235731) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3235731
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name[5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1
InChIInChI=1S/C19H19N5O/c1-13-5-4-8-16(11-13)24-18(20)17(21-22-24)19(25)23-10-9-14-6-2-3-7-15(14)12-23/h2-8,11H,9-10,12,20H2,1H3
InChIKeyKTSBFBRWICCOBD-UHFFFAOYSA-N
XLogP2.36
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3235731) is [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1.
What is the InChIKey of [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is KTSBFBRWICCOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-13-5-4-8-16(11-13)24-18(20)17(21-22-24)19(25)23-10-9-14-6-2-3-7-15(14)12-23/h2-8,11H,9-10,12,20H2,1H3.
What are the key properties of [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 333.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(3-methylphenyl)triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3235731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).