[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium

C18H21F3N7O3+ — CID 157378510

IUPAC[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN[N+](=O)CN3CCOCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N7O3/c1-13-8-14(10-15(9-13)18(19,20)21)17-22-11-27(24-17)3-2-16(29)23-25-28(30)12-26-4-6-31-7-5-26/h2-3,8-11H,4-7,12H2,1H3,(H-,22,23,24,25,29,30)/p+1
InChIKeyZVXCIALCVCAYRD-UHFFFAOYSA-O
MW440.41 g/mol
LogP1.35
Rot. Bonds7

About [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium

[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium (PubChem CID 157378510) has the molecular formula C18H21F3N7O3+ and a molecular weight of 440.41 g/mol. Its IUPAC name is [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium.

Molecular Properties

Compound Name[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium
PubChem CID157378510
Molecular FormulaC18H21F3N7O3+
Molecular Weight440.41 g/mol
Exact Mass440.17
IUPAC Name[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN[N+](=O)CN3CCOCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N7O3/c1-13-8-14(10-15(9-13)18(19,20)21)17-22-11-27(24-17)3-2-16(29)23-25-28(30)12-26-4-6-31-7-5-26/h2-3,8-11H,4-7,12H2,1H3,(H-,22,23,24,25,29,30)/p+1
InChIKeyZVXCIALCVCAYRD-UHFFFAOYSA-O
XLogP1.35
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
CID 142362194
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
CID 118281110
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl)prop-2-enamide
CID 159733153
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 161209762
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-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
3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
CID 157301333

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium?
The IUPAC name of [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) is [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium.
What is the SMILES notation for [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium?
The canonical SMILES for [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium is Cc1cc(-c2ncn(/C=C\C(=O)NN[N+](=O)CN3CCOCC3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium?
The InChIKey is ZVXCIALCVCAYRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F3N7O3/c1-13-8-14(10-15(9-13)18(19,20)21)17-22-11-27(24-17)3-2-16(29)23-25-28(30)12-26-4-6-31-7-5-26/h2-3,8-11H,4-7,12H2,1H3,(H-,22,23,24,25,29,30)/p+1.
What are the key properties of [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium?
[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium has a molecular weight of 440.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium is sourced from PubChem (CID 157378510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).