(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine

C8H9ClN4 — CID 88948708

IUPAC(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(Cl)/C=C\C(=C/N)n1cnnc1
InChIInChI=1S/C8H9ClN4/c1-7(9)2-3-8(4-10)13-5-11-12-6-13/h2-6H,1,10H2/b3-2-,8-4+
InChIKeyOUTZGJCTSBPKIN-SOBRUKQLSA-N
MW196.64 g/mol
LogP1.34
Rot. Bonds3

About (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine

(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine (PubChem CID 88948708) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine
PubChem CID88948708
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(Cl)/C=C\C(=C/N)n1cnnc1
InChIInChI=1S/C8H9ClN4/c1-7(9)2-3-8(4-10)13-5-11-12-6-13/h2-6H,1,10H2/b3-2-,8-4+
InChIKeyOUTZGJCTSBPKIN-SOBRUKQLSA-N
XLogP1.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine (CID 88948708) is (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine is C=C(Cl)/C=C\C(=C/N)n1cnnc1.
What is the InChIKey of (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is OUTZGJCTSBPKIN-SOBRUKQLSA-N. The full InChI is InChI=1S/C8H9ClN4/c1-7(9)2-3-8(4-10)13-5-11-12-6-13/h2-6H,1,10H2/b3-2-,8-4+.
What are the key properties of (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine?
(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 196.64 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 88948708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).