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

C10H13N5 — CID 91704051

IUPAC5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1ccc(CCc2nc(N)n[nH]2)cc1
InChIInChI=1S/C10H13N5/c11-8-4-1-7(2-5-8)3-6-9-13-10(12)15-14-9/h1-2,4-5H,3,6,11H2,(H3,12,13,14,15)
InChIKeySREQPWXANWRXAA-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.75
Rot. Bonds3

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

5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 91704051) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
PubChem CID91704051
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1ccc(CCc2nc(N)n[nH]2)cc1
InChIInChI=1S/C10H13N5/c11-8-4-1-7(2-5-8)3-6-9-13-10(12)15-14-9/h1-2,4-5H,3,6,11H2,(H3,12,13,14,15)
InChIKeySREQPWXANWRXAA-UHFFFAOYSA-N
XLogP0.75
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine (CID 91704051) is 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine is Nc1ccc(CCc2nc(N)n[nH]2)cc1.
What is the InChIKey of 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SREQPWXANWRXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c11-8-4-1-7(2-5-8)3-6-9-13-10(12)15-14-9/h1-2,4-5H,3,6,11H2,(H3,12,13,14,15).
What are the key properties of 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine?
5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 203.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 91704051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).