N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

C14H15N5 — CID 106282290

IUPACN-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1cccc2cnccc12)c1ncn[nH]1
InChIInChI=1S/C14H15N5/c1-10(14-17-9-18-19-14)16-8-12-4-2-3-11-7-15-6-5-13(11)12/h2-7,9-10,16H,8H2,1H3,(H,17,18,19)
InChIKeyNQBHDWRLLUNWPT-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.20
Rot. Bonds4

About N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 106282290) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID106282290
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC NameN-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1cccc2cnccc12)c1ncn[nH]1
InChIInChI=1S/C14H15N5/c1-10(14-17-9-18-19-14)16-8-12-4-2-3-11-7-15-6-5-13(11)12/h2-7,9-10,16H,8H2,1H3,(H,17,18,19)
InChIKeyNQBHDWRLLUNWPT-UHFFFAOYSA-N
XLogP2.20
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(isoquinolin-5-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 106209528
N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 62823520
(1R)-N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 81351365
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
N-(isoquinolin-5-ylmethyl)-4-methylpentan-2-amine
CID 62823531
N-(isoquinolin-5-ylmethyl)-2-methylpentan-3-amine
CID 55118905
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
3-(isoquinolin-5-ylmethylamino)butan-1-ol
CID 83177363
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
N-(isoquinolin-5-ylmethyl)-4-methoxybutan-2-amine
CID 64606050
N-[2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 106282108

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 106282290) is N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(NCc1cccc2cnccc12)c1ncn[nH]1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is NQBHDWRLLUNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-10(14-17-9-18-19-14)16-8-12-4-2-3-11-7-15-6-5-13(11)12/h2-7,9-10,16H,8H2,1H3,(H,17,18,19).
What are the key properties of N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 253.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 106282290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).