N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

C19H15N5O2 — CID 166326947

IUPACN-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C19H15N5O2/c25-18(13-5-3-4-12(8-13)17-22-11-23-24-17)20-9-14-10-21-19(26)16-7-2-1-6-15(14)16/h1-8,10-11H,9H2,(H,20,25)(H,21,26)(H,22,23,24)
InChIKeyMVTPTSJVSQPEQP-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.24
Rot. Bonds4

About N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 166326947) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID166326947
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC NameN-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C19H15N5O2/c25-18(13-5-3-4-12(8-13)17-22-11-23-24-17)20-9-14-10-21-19(26)16-7-2-1-6-15(14)16/h1-8,10-11H,9H2,(H,20,25)(H,21,26)(H,22,23,24)
InChIKeyMVTPTSJVSQPEQP-UHFFFAOYSA-N
XLogP2.24
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119067217
N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119074936
N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97332300
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 75438077
N-(2-hydroxy-1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 110001278
N-[2-(4-chlorophenoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166192461
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 95227489
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97252587
3-(methoxymethyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525641
2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide
CID 166331430
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86957820

Frequently Asked Questions

What is the IUPAC name of N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (CID 166326947) is N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is O=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is MVTPTSJVSQPEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-18(13-5-3-4-12(8-13)17-22-11-23-24-17)20-9-14-10-21-19(26)16-7-2-1-6-15(14)16/h1-8,10-11H,9H2,(H,20,25)(H,21,26)(H,22,23,24).
What are the key properties of N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 345.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 166326947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).