(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C34H41F3N10O7S2 — CID 159501423

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC3CCS(=O)(=O)C3)n2)c1.NNC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S.C13H10F3N3O2.C4H10N2O2S/c1-12-7-13(2)9-14(8-12)17-18-11-22(21-17)5-3-16(23)20-19-15-4-6-26(24,25)10-15;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;5-6-4-1-2-9(7,8)3-4/h3,5,7-9,11,15,19H,4,6,10H2,1-2H3,(H,20,23);2-7H,1H3,(H,20,21);4,6H,1-3,5H2/b5-3-;3-2-;
InChIKeyLZKVCXDJSIQUAU-VYVRLVNYSA-N
MW822.89 g/mol
LogP2.30
Rot. Bonds9

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 159501423) has the molecular formula C34H41F3N10O7S2 and a molecular weight of 822.89 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID159501423
Molecular FormulaC34H41F3N10O7S2
Molecular Weight822.89 g/mol
Exact Mass822.26
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC3CCS(=O)(=O)C3)n2)c1.NNC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S.C13H10F3N3O2.C4H10N2O2S/c1-12-7-13(2)9-14(8-12)17-18-11-22(21-17)5-3-16(23)20-19-15-4-6-26(24,25)10-15;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;5-6-4-1-2-9(7,8)3-4/h3,5,7-9,11,15,19H,4,6,10H2,1-2H3,(H,20,23);2-7H,1H3,(H,20,21);4,6H,1-3,5H2/b5-3-;3-2-;
InChIKeyLZKVCXDJSIQUAU-VYVRLVNYSA-N
XLogP2.30
TPSA246.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 157219495
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium
CID 157378510
3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
CID 146270574
[3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 122504696
(Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 122518077
(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide
CID 122518073
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 71493499
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 159501423) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC3CCS(=O)(=O)C3)n2)c1.NNC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is LZKVCXDJSIQUAU-VYVRLVNYSA-N. The full InChI is InChI=1S/C17H21N5O3S.C13H10F3N3O2.C4H10N2O2S/c1-12-7-13(2)9-14(8-12)17-18-11-22(21-17)5-3-16(23)20-19-15-4-6-26(24,25)10-15;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;5-6-4-1-2-9(7,8)3-4/h3,5,7-9,11,15,19H,4,6,10H2,1-2H3,(H,20,23);2-7H,1H3,(H,20,21);4,6H,1-3,5H2/b5-3-;3-2-;.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 822.89 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 159501423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).