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

C15H13F8N5O2S — CID 146270574

IUPAC(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
SMILESCCC(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C15H13F8N5O2S/c1-2-12(29)25-26-13(30)3-4-28-8-24-14(27-28)9-5-10(15(16,17)18)7-11(6-9)31(19,20,21,22)23/h3-8H,2H2,1H3,(H,25,29)(H,26,30)/b4-3-
InChIKeyJTGWHFVJUWUQSJ-ARJAWSKDSA-N
MW479.35 g/mol
LogP4.65
Rot. Bonds5

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

(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide (PubChem CID 146270574) has the molecular formula C15H13F8N5O2S and a molecular weight of 479.35 g/mol. Its IUPAC name is (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
PubChem CID146270574
Molecular FormulaC15H13F8N5O2S
Molecular Weight479.35 g/mol
Exact Mass479.07
IUPAC Name(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
SMILESCCC(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C15H13F8N5O2S/c1-2-12(29)25-26-13(30)3-4-28-8-24-14(27-28)9-5-10(15(16,17)18)7-11(6-9)31(19,20,21,22)23/h3-8H,2H2,1H3,(H,25,29)(H,26,30)/b4-3-
InChIKeyJTGWHFVJUWUQSJ-ARJAWSKDSA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.65
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'}

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Related Compounds

(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
N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 146270594
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;iodoform;methane;3-methylbutanehydrazide;3-methyl-N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]butanehydrazide
CID 159072378
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 169079326
N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide
CID 174208838
2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 156663947
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
CID 118281110
N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 90077755
3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide
CID 169079323
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
CID 123970454

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide (CID 146270574) is (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide is CCC(=O)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)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide?
The InChIKey is JTGWHFVJUWUQSJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H13F8N5O2S/c1-2-12(29)25-26-13(30)3-4-28-8-24-14(27-28)9-5-10(15(16,17)18)7-11(6-9)31(19,20,21,22)23/h3-8H,2H2,1H3,(H,25,29)(H,26,30)/b4-3-.
What are the key properties of (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide?
(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide has a molecular weight of 479.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide is sourced from PubChem (CID 146270574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).