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

C10H11N3S — CID 155408042

IUPAC5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESC=C/C=C\C(=C/C=C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H11N3S/c1-3-5-7-8(6-4-2)9-11-10(14)13-12-9/h3-7H,1-2H2,(H2,11,12,13,14)/b7-5-,8-6+
InChIKeyWFOSWIQFSFMGCE-CGXWXWIYSA-N
MW205.29 g/mol
LogP2.78
Rot. Bonds4

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

5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 155408042) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID155408042
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESC=C/C=C\C(=C/C=C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H11N3S/c1-3-5-7-8(6-4-2)9-11-10(14)13-12-9/h3-7H,1-2H2,(H2,11,12,13,14)/b7-5-,8-6+
InChIKeyWFOSWIQFSFMGCE-CGXWXWIYSA-N
XLogP2.78
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

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Related Compounds

(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one
CID 130311150
(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
CID 166995229
4-amino-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole-5-thione
CID 167152115
prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
CID 169098297
5,10-dimethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azecine
CID 170151835
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-phenyl-1,3,5-triazine
CID 134185256
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole
CID 144586960
2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]cyclohexa-1,3-diene
CID 142158229
5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one
CID 145300171
17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene
CID 145385316
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
(3E,5Z)-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfanylocta-1,3,5,7-tetraene
CID 170360355

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 155408042) is 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is C=C/C=C\C(=C/C=C)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is WFOSWIQFSFMGCE-CGXWXWIYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-3-5-7-8(6-4-2)9-11-10(14)13-12-9/h3-7H,1-2H2,(H2,11,12,13,14)/b7-5-,8-6+.
What are the key properties of 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 205.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 155408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).