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

C19H15N5O2 — CID 166369803

IUPAC4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-n3cncn3)cc2)[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H15N5O2/c1-12-15-4-2-3-5-16(15)18(25)23-17(12)19(26)22-13-6-8-14(9-7-13)24-11-20-10-21-24/h2-11H,1H3,(H,22,26)(H,23,25)
InChIKeyAKJORBVTEHZNQA-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.67
Rot. Bonds3

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

4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide (PubChem CID 166369803) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
PubChem CID166369803
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-n3cncn3)cc2)[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H15N5O2/c1-12-15-4-2-3-5-16(15)18(25)23-17(12)19(26)22-13-6-8-14(9-7-13)24-11-20-10-21-24/h2-11H,1H3,(H,22,26)(H,23,25)
InChIKeyAKJORBVTEHZNQA-UHFFFAOYSA-N
XLogP2.67
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 63103393
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
4-amino-1-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrazole-3-carboxamide
CID 65355126
5-acetyl-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 37121264
3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37120344
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 60927071
3,5-dichloro-4-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121357
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
3,5-dimethoxy-4-phenylmethoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121031
1-(4-bromophenyl)-5-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrazole-4-carboxamide
CID 37120145

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide (CID 166369803) is 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide is Cc1c(C(=O)Nc2ccc(-n3cncn3)cc2)[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The InChIKey is AKJORBVTEHZNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-12-15-4-2-3-5-16(15)18(25)23-17(12)19(26)22-13-6-8-14(9-7-13)24-11-20-10-21-24/h2-11H,1H3,(H,22,26)(H,23,25).
What are the key properties of 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide?
4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166369803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).