N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide

C21H19N5O — CID 139360849

IUPACN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C21H19N5O/c1-26-14-23-25-20(26)10-9-15-5-4-8-18(11-15)24-21(27)19-12-16-6-2-3-7-17(16)13-22-19/h2-8,11-14H,9-10H2,1H3,(H,24,27)
InChIKeyCIIBXZLXPOSQJZ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.40
Rot. Bonds5

About N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide

N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360849) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide
PubChem CID139360849
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C21H19N5O/c1-26-14-23-25-20(26)10-9-15-5-4-8-18(11-15)24-21(27)19-12-16-6-2-3-7-17(16)13-22-19/h2-8,11-14H,9-10H2,1H3,(H,24,27)
InChIKeyCIIBXZLXPOSQJZ-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide
CID 139360444
6-cyclopropyl-5-(hydroxymethyl)-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]pyridine-2-carboxamide
CID 139360970
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
CID 139360504
6-(2-hydroxyethyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350184
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 139350041
2-chloro-N-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]benzamide
CID 46328429
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
5-chloro-N-[3-(3-hydroxypropyl)phenyl]pyrazine-2-carboxamide
CID 107372169
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360505

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide (CID 139360849) is N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide is Cn1cnnc1CCc1cccc(NC(=O)c2cc3ccccc3cn2)c1.
What is the InChIKey of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide?
The InChIKey is CIIBXZLXPOSQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-26-14-23-25-20(26)10-9-15-5-4-8-18(11-15)24-21(27)19-12-16-6-2-3-7-17(16)13-22-19/h2-8,11-14H,9-10H2,1H3,(H,24,27).
What are the key properties of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide?
N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).