N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide

C20H17N5O — CID 56744886

IUPACN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C20H17N5O/c1-24(12-17-4-2-3-16-11-21-10-9-19(16)17)20(26)15-5-7-18(8-6-15)25-13-22-23-14-25/h2-11,13-14H,12H2,1H3
InChIKeyKFUPRUWKTJHDLM-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.09
Rot. Bonds4

About N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide

N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 56744886) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID56744886
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC NameN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C20H17N5O/c1-24(12-17-4-2-3-16-11-21-10-9-19(16)17)20(26)15-5-7-18(8-6-15)25-13-22-23-14-25/h2-11,13-14H,12H2,1H3
InChIKeyKFUPRUWKTJHDLM-UHFFFAOYSA-N
XLogP3.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 70773424
N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56879074
N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 70721639
3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
CID 131927016
N-(isoquinolin-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72862091
(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid
CID 97193338
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 126450614
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70747961
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
2-isoquinolin-5-ylacetamide
CID 68785768
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide (CID 56744886) is N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide is CN(Cc1cccc2cnccc12)C(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is KFUPRUWKTJHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-24(12-17-4-2-3-16-11-21-10-9-19(16)17)20(26)15-5-7-18(8-6-15)25-13-22-23-14-25/h2-11,13-14H,12H2,1H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide?
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 343.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 56744886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).