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

C15H19N5O — CID 53499041

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)c1nncn1C
InChIInChI=1S/C15H19N5O/c1-11(14-18-16-10-19(14)2)17-15(21)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3,(H,17,21)
InChIKeyACKQYFYXVZRYKE-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.64
Rot. Bonds2

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 53499041) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID53499041
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)c1nncn1C
InChIInChI=1S/C15H19N5O/c1-11(14-18-16-10-19(14)2)17-15(21)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3,(H,17,21)
InChIKeyACKQYFYXVZRYKE-UHFFFAOYSA-N
XLogP1.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 53499041) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccccc2C1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ACKQYFYXVZRYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-11(14-18-16-10-19(14)2)17-15(21)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3,(H,17,21).
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 53499041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).