(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine

C9H12N4 — CID 143413781

IUPAC(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C/Cn1cncn1
InChIInChI=1S/C9H12N4/c1-2-4-9(10)5-3-6-13-8-11-7-12-13/h2-5,7-8H,1,6,10H2/b5-3-,9-4+
InChIKeySRCGHQYTSRPGNI-LWUTYWFWSA-N
MW176.22 g/mol
LogP0.86
Rot. Bonds4

About (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine

(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine (PubChem CID 143413781) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine
PubChem CID143413781
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C/Cn1cncn1
InChIInChI=1S/C9H12N4/c1-2-4-9(10)5-3-6-13-8-11-7-12-13/h2-5,7-8H,1,6,10H2/b5-3-,9-4+
InChIKeySRCGHQYTSRPGNI-LWUTYWFWSA-N
XLogP0.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.86
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 (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine (CID 143413781) is (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine is C=C/C=C(N)\C=C/Cn1cncn1.
What is the InChIKey of (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine?
The InChIKey is SRCGHQYTSRPGNI-LWUTYWFWSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-4-9(10)5-3-6-13-8-11-7-12-13/h2-5,7-8H,1,6,10H2/b5-3-,9-4+.
What are the key properties of (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine?
(3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine has a molecular weight of 176.22 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-(1,2,4-triazol-1-yl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 143413781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).