tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate

C18H17F6N5O3 — CID 146156025

IUPACtert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F6N5O3/c1-16(2,3)32-15(31)27-26-13(30)4-5-29-9-25-14(28-29)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h4-9H,1-3H3,(H,26,30)(H,27,31)
InChIKeyIQCUBUOFUDKMGJ-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate

tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate (PubChem CID 146156025) has the molecular formula C18H17F6N5O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
PubChem CID146156025
Molecular FormulaC18H17F6N5O3
Molecular Weight465.35 g/mol
Exact Mass465.12
IUPAC Nametert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F6N5O3/c1-16(2,3)32-15(31)27-26-13(30)4-5-29-9-25-14(28-29)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h4-9H,1-3H3,(H,26,30)(H,27,31)
InChIKeyIQCUBUOFUDKMGJ-UHFFFAOYSA-N
XLogP4.01
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123895637
tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 129136164
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
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
(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
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477
[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite
CID 89403778
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
3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
(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 tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate (CID 146156025) is tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate?
The InChIKey is IQCUBUOFUDKMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O3/c1-16(2,3)32-15(31)27-26-13(30)4-5-29-9-25-14(28-29)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h4-9H,1-3H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate?
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate has a molecular weight of 465.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate is sourced from PubChem (CID 146156025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).