(Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

C16H15F8N7OS — CID 170235954

About (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

(Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 170235954) has the molecular formula C16H15F8N7OS and a molecular weight of 505.40 g/mol. Its IUPAC name is (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

• Compound Name: (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
• PubChem CID: 170235954
• Molecular Formula: C16H15F8N7OS
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.09
• IUPAC Name: (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
• SMILES: N/C=C\C=C(/N)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
• InChI: InChI=1S/C16H15F8N7OS/c17-16(18,19)11-6-10(7-12(8-11)33(20,21,22,23)24)15-27-9-31(30-15)5-3-14(32)29-28-13(26)2-1-4-25/h1-9,28H,25-26H2,(H,29,32)/b4-1-,5-3-,13-2+
• InChIKey: ODQHOIMHLKQVKI-UOFZTXEPSA-N
• XLogP: 3.99
• TPSA: 123.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?

The IUPAC name of (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 170235954) is (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

What is the SMILES notation for (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?

The canonical SMILES for (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is N/C=C\C=C(/N)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.

What is the InChIKey of (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?

The InChIKey is ODQHOIMHLKQVKI-UOFZTXEPSA-N. The full InChI is InChI=1S/C16H15F8N7OS/c17-16(18,19)11-6-10(7-12(8-11)33(20,21,22,23)24)15-27-9-31(30-15)5-3-14(32)29-28-13(26)2-1-4-25/h1-9,28H,25-26H2,(H,29,32)/b4-1-,5-3-,13-2+.

What are the key properties of (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?

(Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 505.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 170235954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).