N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine

C17H20N4 — CID 63329032

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine
SMILESCC(NCCc1nncn1C)c1cccc2ccccc12
InChIInChI=1S/C17H20N4/c1-13(18-11-10-17-20-19-12-21(17)2)15-9-5-7-14-6-3-4-8-16(14)15/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeySXTZTRCHXDUMRT-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine (PubChem CID 63329032) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine
PubChem CID63329032
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine
SMILESCC(NCCc1nncn1C)c1cccc2ccccc12
InChIInChI=1S/C17H20N4/c1-13(18-11-10-17-20-19-12-21(17)2)15-9-5-7-14-6-3-4-8-16(14)15/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeySXTZTRCHXDUMRT-UHFFFAOYSA-N
XLogP2.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine (CID 63329032) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine is CC(NCCc1nncn1C)c1cccc2ccccc12.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine?
The InChIKey is SXTZTRCHXDUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-13(18-11-10-17-20-19-12-21(17)2)15-9-5-7-14-6-3-4-8-16(14)15/h3-9,12-13,18H,10-11H2,1-2H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 280.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 63329032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).