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

C12H15N5 — CID 114167883

IUPAC2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCC(c1ncn[nH]1)N1Cc2cccc(N)c2C1
InChIInChI=1S/C12H15N5/c1-8(12-14-7-15-16-12)17-5-9-3-2-4-11(13)10(9)6-17/h2-4,7-8H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyPLRPBWDOTZXATA-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.46
Rot. Bonds2

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

2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine (PubChem CID 114167883) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
PubChem CID114167883
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCC(c1ncn[nH]1)N1Cc2cccc(N)c2C1
InChIInChI=1S/C12H15N5/c1-8(12-14-7-15-16-12)17-5-9-3-2-4-11(13)10(9)6-17/h2-4,7-8H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyPLRPBWDOTZXATA-UHFFFAOYSA-N
XLogP1.46
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine (CID 114167883) is 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine is CC(c1ncn[nH]1)N1Cc2cccc(N)c2C1.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is PLRPBWDOTZXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8(12-14-7-15-16-12)17-5-9-3-2-4-11(13)10(9)6-17/h2-4,7-8H,5-6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 229.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 114167883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).