5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile

C19H15N5O2 — CID 170147881

IUPAC5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2ccc3c(c2)C(=O)NCC3)c1
InChIInChI=1S/C19H15N5O2/c20-10-17-18(23-24-22-17)14-3-1-2-12(8-14)11-26-15-5-4-13-6-7-21-19(25)16(13)9-15/h1-5,8-9H,6-7,11H2,(H,21,25)(H,22,23,24)
InChIKeyIACOMZSMUFENAT-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.21
Rot. Bonds4

About 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 170147881) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID170147881
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2ccc3c(c2)C(=O)NCC3)c1
InChIInChI=1S/C19H15N5O2/c20-10-17-18(23-24-22-17)14-3-1-2-12(8-14)11-26-15-5-4-13-6-7-21-19(25)16(13)9-15/h1-5,8-9H,6-7,11H2,(H,21,25)(H,22,23,24)
InChIKeyIACOMZSMUFENAT-UHFFFAOYSA-N
XLogP2.21
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile (CID 170147881) is 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(COc2ccc3c(c2)C(=O)NCC3)c1.
What is the InChIKey of 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is IACOMZSMUFENAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c20-10-17-18(23-24-22-17)14-3-1-2-12(8-14)11-26-15-5-4-13-6-7-21-19(25)16(13)9-15/h1-5,8-9H,6-7,11H2,(H,21,25)(H,22,23,24).
What are the key properties of 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 345.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).