2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

C18H21F8N5O2S — CID 174195895

IUPAC2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESC=C(/C=C(\C=C(/C)S(F)(F)(F)(F)F)C(F)(F)F)c1ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H21F8N5O2S/c1-11(8-13(18(19,20)21)9-12(2)34(22,23,24,25)26)15-27-10-31(30-15)7-6-14(32)28-29-16(33)17(3,4)5/h6-10H,1H2,2-5H3,(H,28,32)(H,29,33)/b7-6-,12-9+,13-8+
InChIKeyHGTSSPVLEDPKFS-OEKXCRGNSA-N
MW523.45 g/mol
LogP5.65
Rot. Bonds6

About 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (PubChem CID 174195895) has the molecular formula C18H21F8N5O2S and a molecular weight of 523.45 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
PubChem CID174195895
Molecular FormulaC18H21F8N5O2S
Molecular Weight523.45 g/mol
Exact Mass523.13
IUPAC Name2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESC=C(/C=C(\C=C(/C)S(F)(F)(F)(F)F)C(F)(F)F)c1ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H21F8N5O2S/c1-11(8-13(18(19,20)21)9-12(2)34(22,23,24,25)26)15-27-10-31(30-15)7-6-14(32)28-29-16(33)17(3,4)5/h6-10H,1H2,2-5H3,(H,28,32)(H,29,33)/b7-6-,12-9+,13-8+
InChIKeyHGTSSPVLEDPKFS-OEKXCRGNSA-N
XLogP5.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The IUPAC name of 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (CID 174195895) is 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The canonical SMILES for 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is C=C(/C=C(\C=C(/C)S(F)(F)(F)(F)F)C(F)(F)F)c1ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n1.
What is the InChIKey of 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The InChIKey is HGTSSPVLEDPKFS-OEKXCRGNSA-N. The full InChI is InChI=1S/C18H21F8N5O2S/c1-11(8-13(18(19,20)21)9-12(2)34(22,23,24,25)26)15-27-10-31(30-15)7-6-14(32)28-29-16(33)17(3,4)5/h6-10H,1H2,2-5H3,(H,28,32)(H,29,33)/b7-6-,12-9+,13-8+.
What are the key properties of 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide has a molecular weight of 523.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(Z)-3-[3-[(3E,5E)-6-(pentafluoro-λ6-sulfanyl)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 174195895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).