(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide

C17H15F6N5O3S — CID 71493153

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CCS(=O)(=O)C1
InChIInChI=1S/C17H15F6N5O3S/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-9-28(27-15)3-1-14(29)26-25-13-2-4-32(30,31)8-13/h1,3,5-7,9,13,25H,2,4,8H2,(H,26,29)/b3-1-
InChIKeyMAGXVUFTUUDFAY-IWQZZHSRSA-N
MW483.39 g/mol
LogP2.26
Rot. Bonds5

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide (PubChem CID 71493153) has the molecular formula C17H15F6N5O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide
PubChem CID71493153
Molecular FormulaC17H15F6N5O3S
Molecular Weight483.39 g/mol
Exact Mass483.08
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CCS(=O)(=O)C1
InChIInChI=1S/C17H15F6N5O3S/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-9-28(27-15)3-1-14(29)26-25-13-2-4-32(30,31)8-13/h1,3,5-7,9,13,25H,2,4,8H2,(H,26,29)/b3-1-
InChIKeyMAGXVUFTUUDFAY-IWQZZHSRSA-N
XLogP2.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylohydrazide
CID 70564058
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70847713
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N-(pyrrolidin-1-yl)acrylamide
CID 71492983
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-cyclopropylacrylohydrazide
CID 71493493
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-pivaloylacrylohydrazide
CID 72163171
(Z)-2-(3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acryloyl)-N-cyclopropylhydrazinecarbothioamide
CID 72203359
(2S)-2-amino-N'-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-methylbutanehydrazide
CID 72203503
(2R)-2-amino-N'-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-methylbutanehydrazide
CID 72203506
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
CID 77992742
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide
CID 77992810
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide
CID 77992918

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide (CID 71493153) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide?
The InChIKey is MAGXVUFTUUDFAY-IWQZZHSRSA-N. The full InChI is InChI=1S/C17H15F6N5O3S/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-9-28(27-15)3-1-14(29)26-25-13-2-4-32(30,31)8-13/h1,3,5-7,9,13,25H,2,4,8H2,(H,26,29)/b3-1-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide has a molecular weight of 483.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide is sourced from PubChem (CID 71493153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).