N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide

C20H17N5O3 — CID 60611003

IUPACN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3nccc4ccccc34)n[nH]2)c(OC)c1
InChIInChI=1S/C20H17N5O3/c1-27-13-7-8-15(16(11-13)28-2)18-22-20(25-24-18)23-19(26)17-14-6-4-3-5-12(14)9-10-21-17/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyJLWAOKXNIREKQO-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.29
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide

N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide (PubChem CID 60611003) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
PubChem CID60611003
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3nccc4ccccc34)n[nH]2)c(OC)c1
InChIInChI=1S/C20H17N5O3/c1-27-13-7-8-15(16(11-13)28-2)18-22-20(25-24-18)23-19(26)17-14-6-4-3-5-12(14)9-10-21-17/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyJLWAOKXNIREKQO-UHFFFAOYSA-N
XLogP3.29
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565120
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 60613288
N-[1-(2,4-dimethoxyphenyl)ethyl]isoquinoline-1-carboxamide
CID 51128012
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60613509
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 60613312
4-(difluoromethoxy)-3-methoxy-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 55646276
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-phenylquinoline-4-carboxamide
CID 55646004
2-(2,6-dimethylphenoxy)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 55646062
5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 86980358

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide (CID 60611003) is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide is COc1ccc(-c2nc(NC(=O)c3nccc4ccccc34)n[nH]2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide?
The InChIKey is JLWAOKXNIREKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-13-7-8-15(16(11-13)28-2)18-22-20(25-24-18)23-19(26)17-14-6-4-3-5-12(14)9-10-21-17/h3-11H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide?
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 60611003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).