(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine

C9H15N5 — CID 166768557

IUPAC(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine
SMILESC=C(N)/C=C(\C)NCCn1cncn1
InChIInChI=1S/C9H15N5/c1-8(10)5-9(2)12-3-4-14-7-11-6-13-14/h5-7,12H,1,3-4,10H2,2H3/b9-5+
InChIKeyKLJORFANKJMJMB-WEVVVXLNSA-N
MW193.25 g/mol
LogP0.24
Rot. Bonds5

About (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine

(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine (PubChem CID 166768557) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine
PubChem CID166768557
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine
SMILESC=C(N)/C=C(\C)NCCn1cncn1
InChIInChI=1S/C9H15N5/c1-8(10)5-9(2)12-3-4-14-7-11-6-13-14/h5-7,12H,1,3-4,10H2,2H3/b9-5+
InChIKeyKLJORFANKJMJMB-WEVVVXLNSA-N
XLogP0.24
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine?
The IUPAC name of (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine (CID 166768557) is (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine.
What is the SMILES notation for (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine?
The canonical SMILES for (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine is C=C(N)/C=C(\C)NCCn1cncn1.
What is the InChIKey of (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine?
The InChIKey is KLJORFANKJMJMB-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H15N5/c1-8(10)5-9(2)12-3-4-14-7-11-6-13-14/h5-7,12H,1,3-4,10H2,2H3/b9-5+.
What are the key properties of (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine?
(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine has a molecular weight of 193.25 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine is sourced from PubChem (CID 166768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).