2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine

C12H16N6 — CID 44614379

IUPAC2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine
SMILESC/C(CC(c1ccccc1)n1ncnc1N)=N\N
InChIInChI=1S/C12H16N6/c1-9(17-14)7-11(10-5-3-2-4-6-10)18-12(13)15-8-16-18/h2-6,8,11H,7,14H2,1H3,(H2,13,15,16)/b17-9+
InChIKeyJUJMEECTOBKPKV-RQZCQDPDSA-N
MW244.30 g/mol
LogP1.17
Rot. Bonds4

About 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine

2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine (PubChem CID 44614379) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine
PubChem CID44614379
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine
SMILESC/C(CC(c1ccccc1)n1ncnc1N)=N\N
InChIInChI=1S/C12H16N6/c1-9(17-14)7-11(10-5-3-2-4-6-10)18-12(13)15-8-16-18/h2-6,8,11H,7,14H2,1H3,(H2,13,15,16)/b17-9+
InChIKeyJUJMEECTOBKPKV-RQZCQDPDSA-N
XLogP1.17
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine (CID 44614379) is 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine is C/C(CC(c1ccccc1)n1ncnc1N)=N\N.
What is the InChIKey of 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine?
The InChIKey is JUJMEECTOBKPKV-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H16N6/c1-9(17-14)7-11(10-5-3-2-4-6-10)18-12(13)15-8-16-18/h2-6,8,11H,7,14H2,1H3,(H2,13,15,16)/b17-9+.
What are the key properties of 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine?
2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine has a molecular weight of 244.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-hydrazinylidene-1-phenylbutyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 44614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).