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

C13H17N5 — CID 80686424

IUPAC2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCn1cnc(CCN2Cc3cccc(N)c3C2)n1
InChIInChI=1S/C13H17N5/c1-17-9-15-13(16-17)5-6-18-7-10-3-2-4-12(14)11(10)8-18/h2-4,9H,5-8,14H2,1H3
InChIKeyNDNBWIVJJRBXNT-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.96
Rot. Bonds3

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

2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine (PubChem CID 80686424) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine
PubChem CID80686424
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCn1cnc(CCN2Cc3cccc(N)c3C2)n1
InChIInChI=1S/C13H17N5/c1-17-9-15-13(16-17)5-6-18-7-10-3-2-4-12(14)11(10)8-18/h2-4,9H,5-8,14H2,1H3
InChIKeyNDNBWIVJJRBXNT-UHFFFAOYSA-N
XLogP0.96
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.96
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-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine (CID 80686424) is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine is Cn1cnc(CCN2Cc3cccc(N)c3C2)n1.
What is the InChIKey of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is NDNBWIVJJRBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-17-9-15-13(16-17)5-6-18-7-10-3-2-4-12(14)11(10)8-18/h2-4,9H,5-8,14H2,1H3.
What are the key properties of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine?
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 243.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 80686424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).