2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine

C13H17N5 — CID 62118327

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(c1nncn1C)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H17N5/c1-9(13-16-15-8-17(13)2)18-6-10-3-4-12(14)5-11(10)7-18/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyMGBXOVSGKOEIAM-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.47
Rot. Bonds2

About 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine (PubChem CID 62118327) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine
PubChem CID62118327
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(c1nncn1C)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H17N5/c1-9(13-16-15-8-17(13)2)18-6-10-3-4-12(14)5-11(10)7-18/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyMGBXOVSGKOEIAM-UHFFFAOYSA-N
XLogP1.47
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine (CID 62118327) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine is CC(c1nncn1C)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The InChIKey is MGBXOVSGKOEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9(13-16-15-8-17(13)2)18-6-10-3-4-12(14)5-11(10)7-18/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine has a molecular weight of 243.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 62118327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).