4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione

C10H12N4S — CID 167152115

IUPAC4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione
SMILESC=C/C=C\C(=C/C=C)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4S/c1-3-5-7-8(6-4-2)9-12-13-10(15)14(9)11/h3-7H,1-2,11H2,(H,13,15)/b7-5-,8-6+
InChIKeyBNANIPRKWMVRFL-CGXWXWIYSA-N
MW220.30 g/mol
LogP1.97
Rot. Bonds4

About 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 167152115) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID167152115
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione
SMILESC=C/C=C\C(=C/C=C)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4S/c1-3-5-7-8(6-4-2)9-12-13-10(15)14(9)11/h3-7H,1-2,11H2,(H,13,15)/b7-5-,8-6+
InChIKeyBNANIPRKWMVRFL-CGXWXWIYSA-N
XLogP1.97
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione (CID 167152115) is 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione is C=C/C=C\C(=C/C=C)c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BNANIPRKWMVRFL-CGXWXWIYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-3-5-7-8(6-4-2)9-12-13-10(15)14(9)11/h3-7H,1-2,11H2,(H,13,15)/b7-5-,8-6+.
What are the key properties of 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 220.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 167152115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).